5,5-dimethyl-8-N,8-N,24-N,24-N-tetraphenyl-15,21-dioxa-1-boraheptacyclo[14.11.1.02,14.04,12.06,11.020,28.022,27]octacosa-2,4(12),6(11),7,9,13,16,18,20(28),22(27),23,25-dodecaene-8,24-diamine;5,5-dimethyl-N,N,23-triphenyl-15,21-dioxa-1-boraheptacyclo[14.11.1.02,14.04,12.06,11.020,28.022,27]octacosa-2,4(12),6(11),7,9,13,16(28),17,19,22(27),23,25-dodecaen-8-amine;5,5-dimethyl-N,N,25-triphenyl-15,21-dioxa-1-boraheptacyclo[14.11.1.02,14.04,12.06,11.020,28.022,27]octacosa-2,4(12),6(11),7,9,13,16,18,20(28),22(27),23,25-dodecaen-8-amine

C141H101B3N4O6 — CID 157124647

About 5,5-dimethyl-8-N,8-N,24-N,24-N-tetraphenyl-15,21-dioxa-1-boraheptacyclo[14.11.1.02,14.04,12.06,11.020,28.022,27]octacosa-2,4(12),6(11),7,9,13,16,18,20(28),22(27),23,25-dodecaene-8,24-diamine;5,5-dimethyl-N,N,23-triphenyl-15,21-dioxa-1-boraheptacyclo[14.11.1.02,14.04,12.06,11.020,28.022,27]octacosa-2,4(12),6(11),7,9,13,16(28),17,19,22(27),23,25-dodecaen-8-amine;5,5-dimethyl-N,N,25-triphenyl-15,21-dioxa-1-boraheptacyclo[14.11.1.02,14.04,12.06,11.020,28.022,27]octacosa-2,4(12),6(11),7,9,13,16,18,20(28),22(27),23,25-dodecaen-8-amine

5,5-dimethyl-8-N,8-N,24-N,24-N-tetraphenyl-15,21-dioxa-1-boraheptacyclo[14.11.1.02,14.04,12.06,11.020,28.022,27]octacosa-2,4(12),6(11),7,9,13,16,18,20(28),22(27),23,25-dodecaene-8,24-diamine;5,5-dimethyl-N,N,23-triphenyl-15,21-dioxa-1-boraheptacyclo[14.11.1.02,14.04,12.06,11.020,28.022,27]octacosa-2,4(12),6(11),7,9,13,16(28),17,19,22(27),23,25-dodecaen-8-amine;5,5-dimethyl-N,N,25-triphenyl-15,21-dioxa-1-boraheptacyclo[14.11.1.02,14.04,12.06,11.020,28.022,27]octacosa-2,4(12),6(11),7,9,13,16,18,20(28),22(27),23,25-dodecaen-8-amine (PubChem CID 157124647) has the molecular formula C141H101B3N4O6 and a molecular weight of 1979.82 g/mol. Its IUPAC name is 5,5-dimethyl-8-N,8-N,24-N,24-N-tetraphenyl-15,21-dioxa-1-boraheptacyclo[14.11.1.02,14.04,12.06,11.020,28.022,27]octacosa-2,4(12),6(11),7,9,13,16,18,20(28),22(27),23,25-dodecaene-8,24-diamine;5,5-dimethyl-N,N,23-triphenyl-15,21-dioxa-1-boraheptacyclo[14.11.1.02,14.04,12.06,11.020,28.022,27]octacosa-2,4(12),6(11),7,9,13,16(28),17,19,22(27),23,25-dodecaen-8-amine;5,5-dimethyl-N,N,25-triphenyl-15,21-dioxa-1-boraheptacyclo[14.11.1.02,14.04,12.06,11.020,28.022,27]octacosa-2,4(12),6(11),7,9,13,16,18,20(28),22(27),23,25-dodecaen-8-amine.

Molecular Properties

• Compound Name: 5,5-dimethyl-8-N,8-N,24-N,24-N-tetraphenyl-15,21-dioxa-1-boraheptacyclo[14.11.1.02,14.04,12.06,11.020,28.022,27]octacosa-2,4(12),6(11),7,9,13,16,18,20(28),22(27),23,25-dodecaene-8,24-diamine;5,5-dimethyl-N,N,23-triphenyl-15,21-dioxa-1-boraheptacyclo[14.11.1.02,14.04,12.06,11.020,28.022,27]octacosa-2,4(12),6(11),7,9,13,16(28),17,19,22(27),23,25-dodecaen-8-amine;5,5-dimethyl-N,N,25-triphenyl-15,21-dioxa-1-boraheptacyclo[14.11.1.02,14.04,12.06,11.020,28.022,27]octacosa-2,4(12),6(11),7,9,13,16,18,20(28),22(27),23,25-dodecaen-8-amine
• PubChem CID: 157124647
• Molecular Formula: C141H101B3N4O6
• Molecular Weight: 1979.82 g/mol
• Exact Mass: 1978.80
• IUPAC Name: 5,5-dimethyl-8-N,8-N,24-N,24-N-tetraphenyl-15,21-dioxa-1-boraheptacyclo[14.11.1.02,14.04,12.06,11.020,28.022,27]octacosa-2,4(12),6(11),7,9,13,16,18,20(28),22(27),23,25-dodecaene-8,24-diamine;5,5-dimethyl-N,N,23-triphenyl-15,21-dioxa-1-boraheptacyclo[14.11.1.02,14.04,12.06,11.020,28.022,27]octacosa-2,4(12),6(11),7,9,13,16(28),17,19,22(27),23,25-dodecaen-8-amine;5,5-dimethyl-N,N,25-triphenyl-15,21-dioxa-1-boraheptacyclo[14.11.1.02,14.04,12.06,11.020,28.022,27]octacosa-2,4(12),6(11),7,9,13,16,18,20(28),22(27),23,25-dodecaen-8-amine
• SMILES: CC1(C)c2cc(N(c3ccccc3)c3ccccc3)ccc2-c2cc3c(cc21)B1c2cc(-c4ccccc4)ccc2Oc2cccc(c21)O3.CC1(C)c2cc(N(c3ccccc3)c3ccccc3)ccc2-c2cc3c(cc21)B1c2ccc(N(c4ccccc4)c4ccccc4)cc2Oc2cccc(c21)O3.CC1(C)c2cc(N(c3ccccc3)c3ccccc3)ccc2-c2cc3c(cc21)B1c2cccc(-c4ccccc4)c2Oc2cccc(c21)O3
• InChI: InChI=1S/C51H37BN2O2.2C45H32BNO2/c1-51(2)42-30-38(53(34-16-7-3-8-17-34)35-18-9-4-10-19-35)26-28-40(42)41-32-49-45(33-43(41)51)52-44-29-27-39(31-48(44)55-46-24-15-25-47(56-49)50(46)52)54(36-20-11-5-12-21-36)37-22-13-6-14-23-37;1-45(2)36-26-32(47(30-16-8-4-9-17-30)31-18-10-5-11-19-31)24-25-34(36)35-27-42-39(28-37(35)45)46-38-21-12-20-33(29-14-6-3-7-15-29)44(38)49-41-23-13-22-40(48-42)43(41)46;1-45(2)36-26-33(47(31-15-8-4-9-16-31)32-17-10-5-11-18-32)22-23-34(36)35-27-43-39(28-37(35)45)46-38-25-30(29-13-6-3-7-14-29)21-24-40(38)48-41-19-12-20-42(49-43)44(41)46/h3-33H,1-2H3;2*3-28H,1-2H3
• InChIKey: AIJGPVQQRYBXAR-UHFFFAOYSA-N
• XLogP: 31.37
• TPSA: 68.34 Ų
• H-Bond Acceptors: 10
• Rotatable Bonds: 14
• Heavy Atoms: 154
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1979.82
LogP ≤ 5	31.37
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 5,5-dimethyl-8-N,8-N,24-N,24-N-tetraphenyl-15,21-dioxa-1-boraheptacyclo[14.11.1.02,14.04,12.06,11.020,28.022,27]octacosa-2,4(12),6(11),7,9,13,16,18,20(28),22(27),23,25-dodecaene-8,24-diamine;5,5-dimethyl-N,N,23-triphenyl-15,21-dioxa-1-boraheptacyclo[14.11.1.02,14.04,12.06,11.020,28.022,27]octacosa-2,4(12),6(11),7,9,13,16(28),17,19,22(27),23,25-dodecaen-8-amine;5,5-dimethyl-N,N,25-triphenyl-15,21-dioxa-1-boraheptacyclo[14.11.1.02,14.04,12.06,11.020,28.022,27]octacosa-2,4(12),6(11),7,9,13,16,18,20(28),22(27),23,25-dodecaen-8-amine?

The IUPAC name of 5,5-dimethyl-8-N,8-N,24-N,24-N-tetraphenyl-15,21-dioxa-1-boraheptacyclo[14.11.1.02,14.04,12.06,11.020,28.022,27]octacosa-2,4(12),6(11),7,9,13,16,18,20(28),22(27),23,25-dodecaene-8,24-diamine;5,5-dimethyl-N,N,23-triphenyl-15,21-dioxa-1-boraheptacyclo[14.11.1.02,14.04,12.06,11.020,28.022,27]octacosa-2,4(12),6(11),7,9,13,16(28),17,19,22(27),23,25-dodecaen-8-amine;5,5-dimethyl-N,N,25-triphenyl-15,21-dioxa-1-boraheptacyclo[14.11.1.02,14.04,12.06,11.020,28.022,27]octacosa-2,4(12),6(11),7,9,13,16,18,20(28),22(27),23,25-dodecaen-8-amine (CID 157124647) is 5,5-dimethyl-8-N,8-N,24-N,24-N-tetraphenyl-15,21-dioxa-1-boraheptacyclo[14.11.1.02,14.04,12.06,11.020,28.022,27]octacosa-2,4(12),6(11),7,9,13,16,18,20(28),22(27),23,25-dodecaene-8,24-diamine;5,5-dimethyl-N,N,23-triphenyl-15,21-dioxa-1-boraheptacyclo[14.11.1.02,14.04,12.06,11.020,28.022,27]octacosa-2,4(12),6(11),7,9,13,16(28),17,19,22(27),23,25-dodecaen-8-amine;5,5-dimethyl-N,N,25-triphenyl-15,21-dioxa-1-boraheptacyclo[14.11.1.02,14.04,12.06,11.020,28.022,27]octacosa-2,4(12),6(11),7,9,13,16,18,20(28),22(27),23,25-dodecaen-8-amine.

What is the SMILES notation for 5,5-dimethyl-8-N,8-N,24-N,24-N-tetraphenyl-15,21-dioxa-1-boraheptacyclo[14.11.1.02,14.04,12.06,11.020,28.022,27]octacosa-2,4(12),6(11),7,9,13,16,18,20(28),22(27),23,25-dodecaene-8,24-diamine;5,5-dimethyl-N,N,23-triphenyl-15,21-dioxa-1-boraheptacyclo[14.11.1.02,14.04,12.06,11.020,28.022,27]octacosa-2,4(12),6(11),7,9,13,16(28),17,19,22(27),23,25-dodecaen-8-amine;5,5-dimethyl-N,N,25-triphenyl-15,21-dioxa-1-boraheptacyclo[14.11.1.02,14.04,12.06,11.020,28.022,27]octacosa-2,4(12),6(11),7,9,13,16,18,20(28),22(27),23,25-dodecaen-8-amine?

The canonical SMILES for 5,5-dimethyl-8-N,8-N,24-N,24-N-tetraphenyl-15,21-dioxa-1-boraheptacyclo[14.11.1.02,14.04,12.06,11.020,28.022,27]octacosa-2,4(12),6(11),7,9,13,16,18,20(28),22(27),23,25-dodecaene-8,24-diamine;5,5-dimethyl-N,N,23-triphenyl-15,21-dioxa-1-boraheptacyclo[14.11.1.02,14.04,12.06,11.020,28.022,27]octacosa-2,4(12),6(11),7,9,13,16(28),17,19,22(27),23,25-dodecaen-8-amine;5,5-dimethyl-N,N,25-triphenyl-15,21-dioxa-1-boraheptacyclo[14.11.1.02,14.04,12.06,11.020,28.022,27]octacosa-2,4(12),6(11),7,9,13,16,18,20(28),22(27),23,25-dodecaen-8-amine is CC1(C)c2cc(N(c3ccccc3)c3ccccc3)ccc2-c2cc3c(cc21)B1c2cc(-c4ccccc4)ccc2Oc2cccc(c21)O3.CC1(C)c2cc(N(c3ccccc3)c3ccccc3)ccc2-c2cc3c(cc21)B1c2ccc(N(c4ccccc4)c4ccccc4)cc2Oc2cccc(c21)O3.CC1(C)c2cc(N(c3ccccc3)c3ccccc3)ccc2-c2cc3c(cc21)B1c2cccc(-c4ccccc4)c2Oc2cccc(c21)O3.

What is the InChIKey of 5,5-dimethyl-8-N,8-N,24-N,24-N-tetraphenyl-15,21-dioxa-1-boraheptacyclo[14.11.1.02,14.04,12.06,11.020,28.022,27]octacosa-2,4(12),6(11),7,9,13,16,18,20(28),22(27),23,25-dodecaene-8,24-diamine;5,5-dimethyl-N,N,23-triphenyl-15,21-dioxa-1-boraheptacyclo[14.11.1.02,14.04,12.06,11.020,28.022,27]octacosa-2,4(12),6(11),7,9,13,16(28),17,19,22(27),23,25-dodecaen-8-amine;5,5-dimethyl-N,N,25-triphenyl-15,21-dioxa-1-boraheptacyclo[14.11.1.02,14.04,12.06,11.020,28.022,27]octacosa-2,4(12),6(11),7,9,13,16,18,20(28),22(27),23,25-dodecaen-8-amine?

The InChIKey is AIJGPVQQRYBXAR-UHFFFAOYSA-N. The full InChI is InChI=1S/C51H37BN2O2.2C45H32BNO2/c1-51(2)42-30-38(53(34-16-7-3-8-17-34)35-18-9-4-10-19-35)26-28-40(42)41-32-49-45(33-43(41)51)52-44-29-27-39(31-48(44)55-46-24-15-25-47(56-49)50(46)52)54(36-20-11-5-12-21-36)37-22-13-6-14-23-37;1-45(2)36-26-32(47(30-16-8-4-9-17-30)31-18-10-5-11-19-31)24-25-34(36)35-27-42-39(28-37(35)45)46-38-21-12-20-33(29-14-6-3-7-15-29)44(38)49-41-23-13-22-40(48-42)43(41)46;1-45(2)36-26-33(47(31-15-8-4-9-16-31)32-17-10-5-11-18-32)22-23-34(36)35-27-43-39(28-37(35)45)46-38-25-30(29-13-6-3-7-14-29)21-24-40(38)48-41-19-12-20-42(49-43)44(41)46/h3-33H,1-2H3;2*3-28H,1-2H3.

What are the key properties of 5,5-dimethyl-8-N,8-N,24-N,24-N-tetraphenyl-15,21-dioxa-1-boraheptacyclo[14.11.1.02,14.04,12.06,11.020,28.022,27]octacosa-2,4(12),6(11),7,9,13,16,18,20(28),22(27),23,25-dodecaene-8,24-diamine;5,5-dimethyl-N,N,23-triphenyl-15,21-dioxa-1-boraheptacyclo[14.11.1.02,14.04,12.06,11.020,28.022,27]octacosa-2,4(12),6(11),7,9,13,16(28),17,19,22(27),23,25-dodecaen-8-amine;5,5-dimethyl-N,N,25-triphenyl-15,21-dioxa-1-boraheptacyclo[14.11.1.02,14.04,12.06,11.020,28.022,27]octacosa-2,4(12),6(11),7,9,13,16,18,20(28),22(27),23,25-dodecaen-8-amine?

5,5-dimethyl-8-N,8-N,24-N,24-N-tetraphenyl-15,21-dioxa-1-boraheptacyclo[14.11.1.02,14.04,12.06,11.020,28.022,27]octacosa-2,4(12),6(11),7,9,13,16,18,20(28),22(27),23,25-dodecaene-8,24-diamine;5,5-dimethyl-N,N,23-triphenyl-15,21-dioxa-1-boraheptacyclo[14.11.1.02,14.04,12.06,11.020,28.022,27]octacosa-2,4(12),6(11),7,9,13,16(28),17,19,22(27),23,25-dodecaen-8-amine;5,5-dimethyl-N,N,25-triphenyl-15,21-dioxa-1-boraheptacyclo[14.11.1.02,14.04,12.06,11.020,28.022,27]octacosa-2,4(12),6(11),7,9,13,16,18,20(28),22(27),23,25-dodecaen-8-amine has a molecular weight of 1979.82 g/mol, XLogP of 31.37, 14 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 5,5-dimethyl-8-N,8-N,24-N,24-N-tetraphenyl-15,21-dioxa-1-boraheptacyclo[14.11.1.02,14.04,12.06,11.020,28.022,27]octacosa-2,4(12),6(11),7,9,13,16,18,20(28),22(27),23,25-dodecaene-8,24-diamine;5,5-dimethyl-N,N,23-triphenyl-15,21-dioxa-1-boraheptacyclo[14.11.1.02,14.04,12.06,11.020,28.022,27]octacosa-2,4(12),6(11),7,9,13,16(28),17,19,22(27),23,25-dodecaen-8-amine;5,5-dimethyl-N,N,25-triphenyl-15,21-dioxa-1-boraheptacyclo[14.11.1.02,14.04,12.06,11.020,28.022,27]octacosa-2,4(12),6(11),7,9,13,16,18,20(28),22(27),23,25-dodecaen-8-amine is sourced from PubChem (CID 157124647), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).