25-tert-butyl-12-(3,6-dimethylcarbazol-9-yl)-21-[2-(3,5-dimethylphenyl)-4-methylphenyl]-4-methyl-N,N-diphenyl-15-oxa-4,21-diaza-1-boraheptacyclo[14.11.1.02,14.03,11.05,10.020,28.022,27]octacosa-2(14),3(11),5,7,9,12,16,18,20(28),22(27),23,25-dodecaen-18-amine

C70H59BN4O — CID 176626889

About 25-tert-butyl-12-(3,6-dimethylcarbazol-9-yl)-21-[2-(3,5-dimethylphenyl)-4-methylphenyl]-4-methyl-N,N-diphenyl-15-oxa-4,21-diaza-1-boraheptacyclo[14.11.1.02,14.03,11.05,10.020,28.022,27]octacosa-2(14),3(11),5,7,9,12,16,18,20(28),22(27),23,25-dodecaen-18-amine

25-tert-butyl-12-(3,6-dimethylcarbazol-9-yl)-21-[2-(3,5-dimethylphenyl)-4-methylphenyl]-4-methyl-N,N-diphenyl-15-oxa-4,21-diaza-1-boraheptacyclo[14.11.1.02,14.03,11.05,10.020,28.022,27]octacosa-2(14),3(11),5,7,9,12,16,18,20(28),22(27),23,25-dodecaen-18-amine (PubChem CID 176626889) has the molecular formula C70H59BN4O and a molecular weight of 983.08 g/mol. Its IUPAC name is 25-tert-butyl-12-(3,6-dimethylcarbazol-9-yl)-21-[2-(3,5-dimethylphenyl)-4-methylphenyl]-4-methyl-N,N-diphenyl-15-oxa-4,21-diaza-1-boraheptacyclo[14.11.1.02,14.03,11.05,10.020,28.022,27]octacosa-2(14),3(11),5,7,9,12,16,18,20(28),22(27),23,25-dodecaen-18-amine.

Molecular Properties

• Compound Name: 25-tert-butyl-12-(3,6-dimethylcarbazol-9-yl)-21-[2-(3,5-dimethylphenyl)-4-methylphenyl]-4-methyl-N,N-diphenyl-15-oxa-4,21-diaza-1-boraheptacyclo[14.11.1.02,14.03,11.05,10.020,28.022,27]octacosa-2(14),3(11),5,7,9,12,16,18,20(28),22(27),23,25-dodecaen-18-amine
• PubChem CID: 176626889
• Molecular Formula: C70H59BN4O
• Molecular Weight: 983.08 g/mol
• Exact Mass: 982.48
• IUPAC Name: 25-tert-butyl-12-(3,6-dimethylcarbazol-9-yl)-21-[2-(3,5-dimethylphenyl)-4-methylphenyl]-4-methyl-N,N-diphenyl-15-oxa-4,21-diaza-1-boraheptacyclo[14.11.1.02,14.03,11.05,10.020,28.022,27]octacosa-2(14),3(11),5,7,9,12,16,18,20(28),22(27),23,25-dodecaen-18-amine
• SMILES: Cc1cc(C)cc(-c2cc(C)ccc2N2c3ccc(C(C)(C)C)cc3B3c4c(cc(N(c5ccccc5)c5ccccc5)cc42)Oc2cc(-n4c5ccc(C)cc5c5cc(C)ccc54)c4c5ccccc5n(C)c4c23)c1
• InChI: InChI=1S/C70H59BN4O/c1-42-24-28-58(53(35-42)47-33-45(4)32-46(5)34-47)75-61-31-27-48(70(6,7)8)38-56(61)71-67-63(75)39-51(73(49-18-12-10-13-19-49)50-20-14-11-15-21-50)40-64(67)76-65-41-62(66-52-22-16-17-23-57(52)72(9)69(66)68(65)71)74-59-29-25-43(2)36-54(59)55-37-44(3)26-30-60(55)74/h10-41H,1-9H3
• InChIKey: TUJDJKWQKWHPSH-UHFFFAOYSA-N
• XLogP: 16.81
• TPSA: 25.57 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 76
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	983.08
LogP ≤ 5	16.81
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 25-tert-butyl-12-(3,6-dimethylcarbazol-9-yl)-21-[2-(3,5-dimethylphenyl)-4-methylphenyl]-4-methyl-N,N-diphenyl-15-oxa-4,21-diaza-1-boraheptacyclo[14.11.1.02,14.03,11.05,10.020,28.022,27]octacosa-2(14),3(11),5,7,9,12,16,18,20(28),22(27),23,25-dodecaen-18-amine?

The IUPAC name of 25-tert-butyl-12-(3,6-dimethylcarbazol-9-yl)-21-[2-(3,5-dimethylphenyl)-4-methylphenyl]-4-methyl-N,N-diphenyl-15-oxa-4,21-diaza-1-boraheptacyclo[14.11.1.02,14.03,11.05,10.020,28.022,27]octacosa-2(14),3(11),5,7,9,12,16,18,20(28),22(27),23,25-dodecaen-18-amine (CID 176626889) is 25-tert-butyl-12-(3,6-dimethylcarbazol-9-yl)-21-[2-(3,5-dimethylphenyl)-4-methylphenyl]-4-methyl-N,N-diphenyl-15-oxa-4,21-diaza-1-boraheptacyclo[14.11.1.02,14.03,11.05,10.020,28.022,27]octacosa-2(14),3(11),5,7,9,12,16,18,20(28),22(27),23,25-dodecaen-18-amine.

What is the SMILES notation for 25-tert-butyl-12-(3,6-dimethylcarbazol-9-yl)-21-[2-(3,5-dimethylphenyl)-4-methylphenyl]-4-methyl-N,N-diphenyl-15-oxa-4,21-diaza-1-boraheptacyclo[14.11.1.02,14.03,11.05,10.020,28.022,27]octacosa-2(14),3(11),5,7,9,12,16,18,20(28),22(27),23,25-dodecaen-18-amine?

The canonical SMILES for 25-tert-butyl-12-(3,6-dimethylcarbazol-9-yl)-21-[2-(3,5-dimethylphenyl)-4-methylphenyl]-4-methyl-N,N-diphenyl-15-oxa-4,21-diaza-1-boraheptacyclo[14.11.1.02,14.03,11.05,10.020,28.022,27]octacosa-2(14),3(11),5,7,9,12,16,18,20(28),22(27),23,25-dodecaen-18-amine is Cc1cc(C)cc(-c2cc(C)ccc2N2c3ccc(C(C)(C)C)cc3B3c4c(cc(N(c5ccccc5)c5ccccc5)cc42)Oc2cc(-n4c5ccc(C)cc5c5cc(C)ccc54)c4c5ccccc5n(C)c4c23)c1.

What is the InChIKey of 25-tert-butyl-12-(3,6-dimethylcarbazol-9-yl)-21-[2-(3,5-dimethylphenyl)-4-methylphenyl]-4-methyl-N,N-diphenyl-15-oxa-4,21-diaza-1-boraheptacyclo[14.11.1.02,14.03,11.05,10.020,28.022,27]octacosa-2(14),3(11),5,7,9,12,16,18,20(28),22(27),23,25-dodecaen-18-amine?

The InChIKey is TUJDJKWQKWHPSH-UHFFFAOYSA-N. The full InChI is InChI=1S/C70H59BN4O/c1-42-24-28-58(53(35-42)47-33-45(4)32-46(5)34-47)75-61-31-27-48(70(6,7)8)38-56(61)71-67-63(75)39-51(73(49-18-12-10-13-19-49)50-20-14-11-15-21-50)40-64(67)76-65-41-62(66-52-22-16-17-23-57(52)72(9)69(66)68(65)71)74-59-29-25-43(2)36-54(59)55-37-44(3)26-30-60(55)74/h10-41H,1-9H3.

What are the key properties of 25-tert-butyl-12-(3,6-dimethylcarbazol-9-yl)-21-[2-(3,5-dimethylphenyl)-4-methylphenyl]-4-methyl-N,N-diphenyl-15-oxa-4,21-diaza-1-boraheptacyclo[14.11.1.02,14.03,11.05,10.020,28.022,27]octacosa-2(14),3(11),5,7,9,12,16,18,20(28),22(27),23,25-dodecaen-18-amine?

25-tert-butyl-12-(3,6-dimethylcarbazol-9-yl)-21-[2-(3,5-dimethylphenyl)-4-methylphenyl]-4-methyl-N,N-diphenyl-15-oxa-4,21-diaza-1-boraheptacyclo[14.11.1.02,14.03,11.05,10.020,28.022,27]octacosa-2(14),3(11),5,7,9,12,16,18,20(28),22(27),23,25-dodecaen-18-amine has a molecular weight of 983.08 g/mol, XLogP of 16.81, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 25-tert-butyl-12-(3,6-dimethylcarbazol-9-yl)-21-[2-(3,5-dimethylphenyl)-4-methylphenyl]-4-methyl-N,N-diphenyl-15-oxa-4,21-diaza-1-boraheptacyclo[14.11.1.02,14.03,11.05,10.020,28.022,27]octacosa-2(14),3(11),5,7,9,12,16,18,20(28),22(27),23,25-dodecaen-18-amine is sourced from PubChem (CID 176626889), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).