9,9-dimethyl-N,N-diphenyl-23-oxa-1-aza-16-boraoctacyclo[13.13.1.116,24.02,10.03,8.011,29.017,22.028,30]triaconta-2(10),3,5,7,11,13,15(29),17,19,21,24,26,28(30)-tridecaen-26-amine;N,N-diphenyl-9,23-dioxa-1-aza-16-boraoctacyclo[13.13.1.116,24.02,10.03,8.011,29.017,22.028,30]triaconta-2(10),3,5,7,11,13,15(29),17,19,21,24,26,28(30)-tridecaen-26-amine;N,N-diphenyl-23-oxa-9-thia-1-aza-16-boraoctacyclo[13.13.1.116,24.02,10.03,8.011,29.017,22.028,30]triaconta-2(10),3,5,7,11,13,15(29),17,19,21,24,26,28(30)-tridecaen-26-amine;N,N,9-triphenyl-23-oxa-1,9-diaza-16-boraoctacyclo[13.13.1.116,24.02,10.03,8.011,29.017,22.028,30]triaconta-2(10),3,5,7,11,13,15(29),17,19,21,24,26,28(30)-tridecaen-26-amine

C161H103B4N9O5S — CID 164979664

About 9,9-dimethyl-N,N-diphenyl-23-oxa-1-aza-16-boraoctacyclo[13.13.1.116,24.02,10.03,8.011,29.017,22.028,30]triaconta-2(10),3,5,7,11,13,15(29),17,19,21,24,26,28(30)-tridecaen-26-amine;N,N-diphenyl-9,23-dioxa-1-aza-16-boraoctacyclo[13.13.1.116,24.02,10.03,8.011,29.017,22.028,30]triaconta-2(10),3,5,7,11,13,15(29),17,19,21,24,26,28(30)-tridecaen-26-amine;N,N-diphenyl-23-oxa-9-thia-1-aza-16-boraoctacyclo[13.13.1.116,24.02,10.03,8.011,29.017,22.028,30]triaconta-2(10),3,5,7,11,13,15(29),17,19,21,24,26,28(30)-tridecaen-26-amine;N,N,9-triphenyl-23-oxa-1,9-diaza-16-boraoctacyclo[13.13.1.116,24.02,10.03,8.011,29.017,22.028,30]triaconta-2(10),3,5,7,11,13,15(29),17,19,21,24,26,28(30)-tridecaen-26-amine

9,9-dimethyl-N,N-diphenyl-23-oxa-1-aza-16-boraoctacyclo[13.13.1.116,24.02,10.03,8.011,29.017,22.028,30]triaconta-2(10),3,5,7,11,13,15(29),17,19,21,24,26,28(30)-tridecaen-26-amine;N,N-diphenyl-9,23-dioxa-1-aza-16-boraoctacyclo[13.13.1.116,24.02,10.03,8.011,29.017,22.028,30]triaconta-2(10),3,5,7,11,13,15(29),17,19,21,24,26,28(30)-tridecaen-26-amine;N,N-diphenyl-23-oxa-9-thia-1-aza-16-boraoctacyclo[13.13.1.116,24.02,10.03,8.011,29.017,22.028,30]triaconta-2(10),3,5,7,11,13,15(29),17,19,21,24,26,28(30)-tridecaen-26-amine;N,N,9-triphenyl-23-oxa-1,9-diaza-16-boraoctacyclo[13.13.1.116,24.02,10.03,8.011,29.017,22.028,30]triaconta-2(10),3,5,7,11,13,15(29),17,19,21,24,26,28(30)-tridecaen-26-amine (PubChem CID 164979664) has the molecular formula C161H103B4N9O5S and a molecular weight of 2318.97 g/mol. Its IUPAC name is 9,9-dimethyl-N,N-diphenyl-23-oxa-1-aza-16-boraoctacyclo[13.13.1.116,24.02,10.03,8.011,29.017,22.028,30]triaconta-2(10),3,5,7,11,13,15(29),17,19,21,24,26,28(30)-tridecaen-26-amine;N,N-diphenyl-9,23-dioxa-1-aza-16-boraoctacyclo[13.13.1.116,24.02,10.03,8.011,29.017,22.028,30]triaconta-2(10),3,5,7,11,13,15(29),17,19,21,24,26,28(30)-tridecaen-26-amine;N,N-diphenyl-23-oxa-9-thia-1-aza-16-boraoctacyclo[13.13.1.116,24.02,10.03,8.011,29.017,22.028,30]triaconta-2(10),3,5,7,11,13,15(29),17,19,21,24,26,28(30)-tridecaen-26-amine;N,N,9-triphenyl-23-oxa-1,9-diaza-16-boraoctacyclo[13.13.1.116,24.02,10.03,8.011,29.017,22.028,30]triaconta-2(10),3,5,7,11,13,15(29),17,19,21,24,26,28(30)-tridecaen-26-amine.

Molecular Properties

• Compound Name: 9,9-dimethyl-N,N-diphenyl-23-oxa-1-aza-16-boraoctacyclo[13.13.1.116,24.02,10.03,8.011,29.017,22.028,30]triaconta-2(10),3,5,7,11,13,15(29),17,19,21,24,26,28(30)-tridecaen-26-amine;N,N-diphenyl-9,23-dioxa-1-aza-16-boraoctacyclo[13.13.1.116,24.02,10.03,8.011,29.017,22.028,30]triaconta-2(10),3,5,7,11,13,15(29),17,19,21,24,26,28(30)-tridecaen-26-amine;N,N-diphenyl-23-oxa-9-thia-1-aza-16-boraoctacyclo[13.13.1.116,24.02,10.03,8.011,29.017,22.028,30]triaconta-2(10),3,5,7,11,13,15(29),17,19,21,24,26,28(30)-tridecaen-26-amine;N,N,9-triphenyl-23-oxa-1,9-diaza-16-boraoctacyclo[13.13.1.116,24.02,10.03,8.011,29.017,22.028,30]triaconta-2(10),3,5,7,11,13,15(29),17,19,21,24,26,28(30)-tridecaen-26-amine
• PubChem CID: 164979664
• Molecular Formula: C161H103B4N9O5S
• Molecular Weight: 2318.97 g/mol
• Exact Mass: 2317.82
• IUPAC Name: 9,9-dimethyl-N,N-diphenyl-23-oxa-1-aza-16-boraoctacyclo[13.13.1.116,24.02,10.03,8.011,29.017,22.028,30]triaconta-2(10),3,5,7,11,13,15(29),17,19,21,24,26,28(30)-tridecaen-26-amine;N,N-diphenyl-9,23-dioxa-1-aza-16-boraoctacyclo[13.13.1.116,24.02,10.03,8.011,29.017,22.028,30]triaconta-2(10),3,5,7,11,13,15(29),17,19,21,24,26,28(30)-tridecaen-26-amine;N,N-diphenyl-23-oxa-9-thia-1-aza-16-boraoctacyclo[13.13.1.116,24.02,10.03,8.011,29.017,22.028,30]triaconta-2(10),3,5,7,11,13,15(29),17,19,21,24,26,28(30)-tridecaen-26-amine;N,N,9-triphenyl-23-oxa-1,9-diaza-16-boraoctacyclo[13.13.1.116,24.02,10.03,8.011,29.017,22.028,30]triaconta-2(10),3,5,7,11,13,15(29),17,19,21,24,26,28(30)-tridecaen-26-amine
• SMILES: CC1(C)c2ccccc2-c2c1c1cccc3c1n2-c1cc(N(c2ccccc2)c2ccccc2)cc2c1B3c1ccccc1O2.c1ccc(N(c2ccccc2)c2cc3c4c(c2)-n2c5c(cccc5c5c2c2ccccc2n5-c2ccccc2)B4c2ccccc2O3)cc1.c1ccc(N(c2ccccc2)c2cc3c4c(c2)-n2c5c(cccc5c5oc6ccccc6c52)B4c2ccccc2O3)cc1.c1ccc(N(c2ccccc2)c2cc3c4c(c2)-n2c5c(cccc5c5sc6ccccc6c52)B4c2ccccc2O3)cc1
• InChI: InChI=1S/C44H28BN3O.C41H29BN2O.C38H23BN2O2.C38H23BN2OS/c1-4-15-29(16-5-1)46(30-17-6-2-7-18-30)32-27-38-41-40(28-32)49-39-26-13-11-23-35(39)45(41)36-24-14-22-34-42(36)48(38)43-33-21-10-12-25-37(33)47(44(34)43)31-19-8-3-9-20-31;1-41(2)31-20-10-9-18-29(31)40-37(41)30-19-13-22-33-39(30)44(40)34-24-28(25-36-38(34)42(33)32-21-11-12-23-35(32)45-36)43(26-14-5-3-6-15-26)27-16-7-4-8-17-27;1-3-12-24(13-4-1)40(25-14-5-2-6-15-25)26-22-31-35-34(23-26)42-33-21-10-8-18-29(33)39(35)30-19-11-17-28-36(30)41(31)37-27-16-7-9-20-32(27)43-38(28)37;1-3-12-24(13-4-1)40(25-14-5-2-6-15-25)26-22-31-35-33(23-26)42-32-20-9-8-18-29(32)39(35)30-19-11-17-28-36(30)41(31)37-27-16-7-10-21-34(27)43-38(28)37/h1-28H;3-25H,1-2H3;2*1-23H
• InChIKey: FHIWUDCEJBZJAX-UHFFFAOYSA-N
• XLogP: 33.81
• TPSA: 87.67 Ų
• H-Bond Acceptors: 15
• Rotatable Bonds: 13
• Heavy Atoms: 180
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2318.97
LogP ≤ 5	33.81
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	15

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 9,9-dimethyl-N,N-diphenyl-23-oxa-1-aza-16-boraoctacyclo[13.13.1.116,24.02,10.03,8.011,29.017,22.028,30]triaconta-2(10),3,5,7,11,13,15(29),17,19,21,24,26,28(30)-tridecaen-26-amine;N,N-diphenyl-9,23-dioxa-1-aza-16-boraoctacyclo[13.13.1.116,24.02,10.03,8.011,29.017,22.028,30]triaconta-2(10),3,5,7,11,13,15(29),17,19,21,24,26,28(30)-tridecaen-26-amine;N,N-diphenyl-23-oxa-9-thia-1-aza-16-boraoctacyclo[13.13.1.116,24.02,10.03,8.011,29.017,22.028,30]triaconta-2(10),3,5,7,11,13,15(29),17,19,21,24,26,28(30)-tridecaen-26-amine;N,N,9-triphenyl-23-oxa-1,9-diaza-16-boraoctacyclo[13.13.1.116,24.02,10.03,8.011,29.017,22.028,30]triaconta-2(10),3,5,7,11,13,15(29),17,19,21,24,26,28(30)-tridecaen-26-amine?

The IUPAC name of 9,9-dimethyl-N,N-diphenyl-23-oxa-1-aza-16-boraoctacyclo[13.13.1.116,24.02,10.03,8.011,29.017,22.028,30]triaconta-2(10),3,5,7,11,13,15(29),17,19,21,24,26,28(30)-tridecaen-26-amine;N,N-diphenyl-9,23-dioxa-1-aza-16-boraoctacyclo[13.13.1.116,24.02,10.03,8.011,29.017,22.028,30]triaconta-2(10),3,5,7,11,13,15(29),17,19,21,24,26,28(30)-tridecaen-26-amine;N,N-diphenyl-23-oxa-9-thia-1-aza-16-boraoctacyclo[13.13.1.116,24.02,10.03,8.011,29.017,22.028,30]triaconta-2(10),3,5,7,11,13,15(29),17,19,21,24,26,28(30)-tridecaen-26-amine;N,N,9-triphenyl-23-oxa-1,9-diaza-16-boraoctacyclo[13.13.1.116,24.02,10.03,8.011,29.017,22.028,30]triaconta-2(10),3,5,7,11,13,15(29),17,19,21,24,26,28(30)-tridecaen-26-amine (CID 164979664) is 9,9-dimethyl-N,N-diphenyl-23-oxa-1-aza-16-boraoctacyclo[13.13.1.116,24.02,10.03,8.011,29.017,22.028,30]triaconta-2(10),3,5,7,11,13,15(29),17,19,21,24,26,28(30)-tridecaen-26-amine;N,N-diphenyl-9,23-dioxa-1-aza-16-boraoctacyclo[13.13.1.116,24.02,10.03,8.011,29.017,22.028,30]triaconta-2(10),3,5,7,11,13,15(29),17,19,21,24,26,28(30)-tridecaen-26-amine;N,N-diphenyl-23-oxa-9-thia-1-aza-16-boraoctacyclo[13.13.1.116,24.02,10.03,8.011,29.017,22.028,30]triaconta-2(10),3,5,7,11,13,15(29),17,19,21,24,26,28(30)-tridecaen-26-amine;N,N,9-triphenyl-23-oxa-1,9-diaza-16-boraoctacyclo[13.13.1.116,24.02,10.03,8.011,29.017,22.028,30]triaconta-2(10),3,5,7,11,13,15(29),17,19,21,24,26,28(30)-tridecaen-26-amine.

What is the SMILES notation for 9,9-dimethyl-N,N-diphenyl-23-oxa-1-aza-16-boraoctacyclo[13.13.1.116,24.02,10.03,8.011,29.017,22.028,30]triaconta-2(10),3,5,7,11,13,15(29),17,19,21,24,26,28(30)-tridecaen-26-amine;N,N-diphenyl-9,23-dioxa-1-aza-16-boraoctacyclo[13.13.1.116,24.02,10.03,8.011,29.017,22.028,30]triaconta-2(10),3,5,7,11,13,15(29),17,19,21,24,26,28(30)-tridecaen-26-amine;N,N-diphenyl-23-oxa-9-thia-1-aza-16-boraoctacyclo[13.13.1.116,24.02,10.03,8.011,29.017,22.028,30]triaconta-2(10),3,5,7,11,13,15(29),17,19,21,24,26,28(30)-tridecaen-26-amine;N,N,9-triphenyl-23-oxa-1,9-diaza-16-boraoctacyclo[13.13.1.116,24.02,10.03,8.011,29.017,22.028,30]triaconta-2(10),3,5,7,11,13,15(29),17,19,21,24,26,28(30)-tridecaen-26-amine?

The canonical SMILES for 9,9-dimethyl-N,N-diphenyl-23-oxa-1-aza-16-boraoctacyclo[13.13.1.116,24.02,10.03,8.011,29.017,22.028,30]triaconta-2(10),3,5,7,11,13,15(29),17,19,21,24,26,28(30)-tridecaen-26-amine;N,N-diphenyl-9,23-dioxa-1-aza-16-boraoctacyclo[13.13.1.116,24.02,10.03,8.011,29.017,22.028,30]triaconta-2(10),3,5,7,11,13,15(29),17,19,21,24,26,28(30)-tridecaen-26-amine;N,N-diphenyl-23-oxa-9-thia-1-aza-16-boraoctacyclo[13.13.1.116,24.02,10.03,8.011,29.017,22.028,30]triaconta-2(10),3,5,7,11,13,15(29),17,19,21,24,26,28(30)-tridecaen-26-amine;N,N,9-triphenyl-23-oxa-1,9-diaza-16-boraoctacyclo[13.13.1.116,24.02,10.03,8.011,29.017,22.028,30]triaconta-2(10),3,5,7,11,13,15(29),17,19,21,24,26,28(30)-tridecaen-26-amine is CC1(C)c2ccccc2-c2c1c1cccc3c1n2-c1cc(N(c2ccccc2)c2ccccc2)cc2c1B3c1ccccc1O2.c1ccc(N(c2ccccc2)c2cc3c4c(c2)-n2c5c(cccc5c5c2c2ccccc2n5-c2ccccc2)B4c2ccccc2O3)cc1.c1ccc(N(c2ccccc2)c2cc3c4c(c2)-n2c5c(cccc5c5oc6ccccc6c52)B4c2ccccc2O3)cc1.c1ccc(N(c2ccccc2)c2cc3c4c(c2)-n2c5c(cccc5c5sc6ccccc6c52)B4c2ccccc2O3)cc1.

What is the InChIKey of 9,9-dimethyl-N,N-diphenyl-23-oxa-1-aza-16-boraoctacyclo[13.13.1.116,24.02,10.03,8.011,29.017,22.028,30]triaconta-2(10),3,5,7,11,13,15(29),17,19,21,24,26,28(30)-tridecaen-26-amine;N,N-diphenyl-9,23-dioxa-1-aza-16-boraoctacyclo[13.13.1.116,24.02,10.03,8.011,29.017,22.028,30]triaconta-2(10),3,5,7,11,13,15(29),17,19,21,24,26,28(30)-tridecaen-26-amine;N,N-diphenyl-23-oxa-9-thia-1-aza-16-boraoctacyclo[13.13.1.116,24.02,10.03,8.011,29.017,22.028,30]triaconta-2(10),3,5,7,11,13,15(29),17,19,21,24,26,28(30)-tridecaen-26-amine;N,N,9-triphenyl-23-oxa-1,9-diaza-16-boraoctacyclo[13.13.1.116,24.02,10.03,8.011,29.017,22.028,30]triaconta-2(10),3,5,7,11,13,15(29),17,19,21,24,26,28(30)-tridecaen-26-amine?

The InChIKey is FHIWUDCEJBZJAX-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H28BN3O.C41H29BN2O.C38H23BN2O2.C38H23BN2OS/c1-4-15-29(16-5-1)46(30-17-6-2-7-18-30)32-27-38-41-40(28-32)49-39-26-13-11-23-35(39)45(41)36-24-14-22-34-42(36)48(38)43-33-21-10-12-25-37(33)47(44(34)43)31-19-8-3-9-20-31;1-41(2)31-20-10-9-18-29(31)40-37(41)30-19-13-22-33-39(30)44(40)34-24-28(25-36-38(34)42(33)32-21-11-12-23-35(32)45-36)43(26-14-5-3-6-15-26)27-16-7-4-8-17-27;1-3-12-24(13-4-1)40(25-14-5-2-6-15-25)26-22-31-35-34(23-26)42-33-21-10-8-18-29(33)39(35)30-19-11-17-28-36(30)41(31)37-27-16-7-9-20-32(27)43-38(28)37;1-3-12-24(13-4-1)40(25-14-5-2-6-15-25)26-22-31-35-33(23-26)42-32-20-9-8-18-29(32)39(35)30-19-11-17-28-36(30)41(31)37-27-16-7-10-21-34(27)43-38(28)37/h1-28H;3-25H,1-2H3;2*1-23H.

What are the key properties of 9,9-dimethyl-N,N-diphenyl-23-oxa-1-aza-16-boraoctacyclo[13.13.1.116,24.02,10.03,8.011,29.017,22.028,30]triaconta-2(10),3,5,7,11,13,15(29),17,19,21,24,26,28(30)-tridecaen-26-amine;N,N-diphenyl-9,23-dioxa-1-aza-16-boraoctacyclo[13.13.1.116,24.02,10.03,8.011,29.017,22.028,30]triaconta-2(10),3,5,7,11,13,15(29),17,19,21,24,26,28(30)-tridecaen-26-amine;N,N-diphenyl-23-oxa-9-thia-1-aza-16-boraoctacyclo[13.13.1.116,24.02,10.03,8.011,29.017,22.028,30]triaconta-2(10),3,5,7,11,13,15(29),17,19,21,24,26,28(30)-tridecaen-26-amine;N,N,9-triphenyl-23-oxa-1,9-diaza-16-boraoctacyclo[13.13.1.116,24.02,10.03,8.011,29.017,22.028,30]triaconta-2(10),3,5,7,11,13,15(29),17,19,21,24,26,28(30)-tridecaen-26-amine?

9,9-dimethyl-N,N-diphenyl-23-oxa-1-aza-16-boraoctacyclo[13.13.1.116,24.02,10.03,8.011,29.017,22.028,30]triaconta-2(10),3,5,7,11,13,15(29),17,19,21,24,26,28(30)-tridecaen-26-amine;N,N-diphenyl-9,23-dioxa-1-aza-16-boraoctacyclo[13.13.1.116,24.02,10.03,8.011,29.017,22.028,30]triaconta-2(10),3,5,7,11,13,15(29),17,19,21,24,26,28(30)-tridecaen-26-amine;N,N-diphenyl-23-oxa-9-thia-1-aza-16-boraoctacyclo[13.13.1.116,24.02,10.03,8.011,29.017,22.028,30]triaconta-2(10),3,5,7,11,13,15(29),17,19,21,24,26,28(30)-tridecaen-26-amine;N,N,9-triphenyl-23-oxa-1,9-diaza-16-boraoctacyclo[13.13.1.116,24.02,10.03,8.011,29.017,22.028,30]triaconta-2(10),3,5,7,11,13,15(29),17,19,21,24,26,28(30)-tridecaen-26-amine has a molecular weight of 2318.97 g/mol, XLogP of 33.81, 13 rotatable bonds, 0 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for 9,9-dimethyl-N,N-diphenyl-23-oxa-1-aza-16-boraoctacyclo[13.13.1.116,24.02,10.03,8.011,29.017,22.028,30]triaconta-2(10),3,5,7,11,13,15(29),17,19,21,24,26,28(30)-tridecaen-26-amine;N,N-diphenyl-9,23-dioxa-1-aza-16-boraoctacyclo[13.13.1.116,24.02,10.03,8.011,29.017,22.028,30]triaconta-2(10),3,5,7,11,13,15(29),17,19,21,24,26,28(30)-tridecaen-26-amine;N,N-diphenyl-23-oxa-9-thia-1-aza-16-boraoctacyclo[13.13.1.116,24.02,10.03,8.011,29.017,22.028,30]triaconta-2(10),3,5,7,11,13,15(29),17,19,21,24,26,28(30)-tridecaen-26-amine;N,N,9-triphenyl-23-oxa-1,9-diaza-16-boraoctacyclo[13.13.1.116,24.02,10.03,8.011,29.017,22.028,30]triaconta-2(10),3,5,7,11,13,15(29),17,19,21,24,26,28(30)-tridecaen-26-amine is sourced from PubChem (CID 164979664), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).