N,N-bis(4-butylphenyl)-11-(4-butyl-2-phenylphenyl)-22,27-dimethyl-3-oxa-11,28-diaza-1-boraoctacyclo[14.12.1.117,21.02,10.04,9.012,29.022,27.028,30]triaconta-2(10),4,6,8,12,14,16(29),17(30),18,20-decaen-14-amine

C64H66BN3O — CID 174135882

About N,N-bis(4-butylphenyl)-11-(4-butyl-2-phenylphenyl)-22,27-dimethyl-3-oxa-11,28-diaza-1-boraoctacyclo[14.12.1.117,21.02,10.04,9.012,29.022,27.028,30]triaconta-2(10),4,6,8,12,14,16(29),17(30),18,20-decaen-14-amine

N,N-bis(4-butylphenyl)-11-(4-butyl-2-phenylphenyl)-22,27-dimethyl-3-oxa-11,28-diaza-1-boraoctacyclo[14.12.1.117,21.02,10.04,9.012,29.022,27.028,30]triaconta-2(10),4,6,8,12,14,16(29),17(30),18,20-decaen-14-amine (PubChem CID 174135882) has the molecular formula C64H66BN3O and a molecular weight of 904.06 g/mol. Its IUPAC name is N,N-bis(4-butylphenyl)-11-(4-butyl-2-phenylphenyl)-22,27-dimethyl-3-oxa-11,28-diaza-1-boraoctacyclo[14.12.1.117,21.02,10.04,9.012,29.022,27.028,30]triaconta-2(10),4,6,8,12,14,16(29),17(30),18,20-decaen-14-amine.

Molecular Properties

• Compound Name: N,N-bis(4-butylphenyl)-11-(4-butyl-2-phenylphenyl)-22,27-dimethyl-3-oxa-11,28-diaza-1-boraoctacyclo[14.12.1.117,21.02,10.04,9.012,29.022,27.028,30]triaconta-2(10),4,6,8,12,14,16(29),17(30),18,20-decaen-14-amine
• PubChem CID: 174135882
• Molecular Formula: C64H66BN3O
• Molecular Weight: 904.06 g/mol
• Exact Mass: 903.53
• IUPAC Name: N,N-bis(4-butylphenyl)-11-(4-butyl-2-phenylphenyl)-22,27-dimethyl-3-oxa-11,28-diaza-1-boraoctacyclo[14.12.1.117,21.02,10.04,9.012,29.022,27.028,30]triaconta-2(10),4,6,8,12,14,16(29),17(30),18,20-decaen-14-amine
• SMILES: CCCCc1ccc(N(c2ccc(CCCC)cc2)c2cc3c4c(c2)N(c2ccc(CCCC)cc2-c2ccccc2)c2c(oc5ccccc25)B4N2c4c-3cccc4C3(C)CCCCC23C)cc1
• InChI: InChI=1S/C64H66BN3O/c1-6-9-20-44-29-34-48(35-30-44)66(49-36-31-45(32-37-49)21-10-7-2)50-42-54-51-26-19-27-55-60(51)68(64(5)40-18-17-39-63(55,64)4)65-59(54)57(43-50)67(61-52-25-15-16-28-58(52)69-62(61)65)56-38-33-46(22-11-8-3)41-53(56)47-23-13-12-14-24-47/h12-16,19,23-38,41-43H,6-11,17-18,20-22,39-40H2,1-5H3
• InChIKey: JSWSYOYPXSDICT-UHFFFAOYSA-N
• XLogP: 16.58
• TPSA: 22.86 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 14
• Heavy Atoms: 69
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	904.06
LogP ≤ 5	16.58
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N,N-bis(4-butylphenyl)-11-(4-butyl-2-phenylphenyl)-22,27-dimethyl-3-oxa-11,28-diaza-1-boraoctacyclo[14.12.1.117,21.02,10.04,9.012,29.022,27.028,30]triaconta-2(10),4,6,8,12,14,16(29),17(30),18,20-decaen-14-amine?

The IUPAC name of N,N-bis(4-butylphenyl)-11-(4-butyl-2-phenylphenyl)-22,27-dimethyl-3-oxa-11,28-diaza-1-boraoctacyclo[14.12.1.117,21.02,10.04,9.012,29.022,27.028,30]triaconta-2(10),4,6,8,12,14,16(29),17(30),18,20-decaen-14-amine (CID 174135882) is N,N-bis(4-butylphenyl)-11-(4-butyl-2-phenylphenyl)-22,27-dimethyl-3-oxa-11,28-diaza-1-boraoctacyclo[14.12.1.117,21.02,10.04,9.012,29.022,27.028,30]triaconta-2(10),4,6,8,12,14,16(29),17(30),18,20-decaen-14-amine.

What is the SMILES notation for N,N-bis(4-butylphenyl)-11-(4-butyl-2-phenylphenyl)-22,27-dimethyl-3-oxa-11,28-diaza-1-boraoctacyclo[14.12.1.117,21.02,10.04,9.012,29.022,27.028,30]triaconta-2(10),4,6,8,12,14,16(29),17(30),18,20-decaen-14-amine?

The canonical SMILES for N,N-bis(4-butylphenyl)-11-(4-butyl-2-phenylphenyl)-22,27-dimethyl-3-oxa-11,28-diaza-1-boraoctacyclo[14.12.1.117,21.02,10.04,9.012,29.022,27.028,30]triaconta-2(10),4,6,8,12,14,16(29),17(30),18,20-decaen-14-amine is CCCCc1ccc(N(c2ccc(CCCC)cc2)c2cc3c4c(c2)N(c2ccc(CCCC)cc2-c2ccccc2)c2c(oc5ccccc25)B4N2c4c-3cccc4C3(C)CCCCC23C)cc1.

What is the InChIKey of N,N-bis(4-butylphenyl)-11-(4-butyl-2-phenylphenyl)-22,27-dimethyl-3-oxa-11,28-diaza-1-boraoctacyclo[14.12.1.117,21.02,10.04,9.012,29.022,27.028,30]triaconta-2(10),4,6,8,12,14,16(29),17(30),18,20-decaen-14-amine?

The InChIKey is JSWSYOYPXSDICT-UHFFFAOYSA-N. The full InChI is InChI=1S/C64H66BN3O/c1-6-9-20-44-29-34-48(35-30-44)66(49-36-31-45(32-37-49)21-10-7-2)50-42-54-51-26-19-27-55-60(51)68(64(5)40-18-17-39-63(55,64)4)65-59(54)57(43-50)67(61-52-25-15-16-28-58(52)69-62(61)65)56-38-33-46(22-11-8-3)41-53(56)47-23-13-12-14-24-47/h12-16,19,23-38,41-43H,6-11,17-18,20-22,39-40H2,1-5H3.

What are the key properties of N,N-bis(4-butylphenyl)-11-(4-butyl-2-phenylphenyl)-22,27-dimethyl-3-oxa-11,28-diaza-1-boraoctacyclo[14.12.1.117,21.02,10.04,9.012,29.022,27.028,30]triaconta-2(10),4,6,8,12,14,16(29),17(30),18,20-decaen-14-amine?

N,N-bis(4-butylphenyl)-11-(4-butyl-2-phenylphenyl)-22,27-dimethyl-3-oxa-11,28-diaza-1-boraoctacyclo[14.12.1.117,21.02,10.04,9.012,29.022,27.028,30]triaconta-2(10),4,6,8,12,14,16(29),17(30),18,20-decaen-14-amine has a molecular weight of 904.06 g/mol, XLogP of 16.58, 14 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for N,N-bis(4-butylphenyl)-11-(4-butyl-2-phenylphenyl)-22,27-dimethyl-3-oxa-11,28-diaza-1-boraoctacyclo[14.12.1.117,21.02,10.04,9.012,29.022,27.028,30]triaconta-2(10),4,6,8,12,14,16(29),17(30),18,20-decaen-14-amine is sourced from PubChem (CID 174135882), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).