30,30,33,33-tetramethyl-26,26-diphenyl-N,19-bis(4-phenylphenyl)-N-[4-(2-propylcyclopropyl)phenyl]-3-oxa-19,37-diaza-20-boradecacyclo[18.17.1.121,25.02,10.04,9.012,38.013,18.027,36.029,34.037,39]nonatriaconta-1,4,6,8,10,12(38),13(18),14,16,21(39),22,24,27(36),28,34-pentadecaen-16-amine

C87H72BN3O — CID 174017349

About 30,30,33,33-tetramethyl-26,26-diphenyl-N,19-bis(4-phenylphenyl)-N-[4-(2-propylcyclopropyl)phenyl]-3-oxa-19,37-diaza-20-boradecacyclo[18.17.1.121,25.02,10.04,9.012,38.013,18.027,36.029,34.037,39]nonatriaconta-1,4,6,8,10,12(38),13(18),14,16,21(39),22,24,27(36),28,34-pentadecaen-16-amine

30,30,33,33-tetramethyl-26,26-diphenyl-N,19-bis(4-phenylphenyl)-N-[4-(2-propylcyclopropyl)phenyl]-3-oxa-19,37-diaza-20-boradecacyclo[18.17.1.121,25.02,10.04,9.012,38.013,18.027,36.029,34.037,39]nonatriaconta-1,4,6,8,10,12(38),13(18),14,16,21(39),22,24,27(36),28,34-pentadecaen-16-amine (PubChem CID 174017349) has the molecular formula C87H72BN3O and a molecular weight of 1186.37 g/mol. Its IUPAC name is 30,30,33,33-tetramethyl-26,26-diphenyl-N,19-bis(4-phenylphenyl)-N-[4-(2-propylcyclopropyl)phenyl]-3-oxa-19,37-diaza-20-boradecacyclo[18.17.1.121,25.02,10.04,9.012,38.013,18.027,36.029,34.037,39]nonatriaconta-1,4,6,8,10,12(38),13(18),14,16,21(39),22,24,27(36),28,34-pentadecaen-16-amine.

Molecular Properties

• Compound Name: 30,30,33,33-tetramethyl-26,26-diphenyl-N,19-bis(4-phenylphenyl)-N-[4-(2-propylcyclopropyl)phenyl]-3-oxa-19,37-diaza-20-boradecacyclo[18.17.1.121,25.02,10.04,9.012,38.013,18.027,36.029,34.037,39]nonatriaconta-1,4,6,8,10,12(38),13(18),14,16,21(39),22,24,27(36),28,34-pentadecaen-16-amine
• PubChem CID: 174017349
• Molecular Formula: C87H72BN3O
• Molecular Weight: 1186.37 g/mol
• Exact Mass: 1185.58
• IUPAC Name: 30,30,33,33-tetramethyl-26,26-diphenyl-N,19-bis(4-phenylphenyl)-N-[4-(2-propylcyclopropyl)phenyl]-3-oxa-19,37-diaza-20-boradecacyclo[18.17.1.121,25.02,10.04,9.012,38.013,18.027,36.029,34.037,39]nonatriaconta-1,4,6,8,10,12(38),13(18),14,16,21(39),22,24,27(36),28,34-pentadecaen-16-amine
• SMILES: CCCC1CC1c1ccc(N(c2ccc(-c3ccccc3)cc2)c2ccc3c(c2)N(c2ccc(-c4ccccc4)cc2)B2c4cccc5c4N(c4cc6c(cc4C5(c4ccccc4)c4ccccc4)C(C)(C)CCC6(C)C)c4c2c-3cc2c4oc3ccccc32)cc1
• InChI: InChI=1S/C87H72BN3O/c1-6-22-61-51-70(61)60-39-43-65(44-40-60)89(64-41-35-58(36-42-64)56-23-11-7-12-24-56)67-47-48-68-71-53-72-69-31-19-20-34-80(69)92-84(72)83-81(71)88(91(78(68)52-67)66-45-37-59(38-46-66)57-25-13-8-14-26-57)77-33-21-32-73-82(77)90(83)79-55-75-74(85(2,3)49-50-86(75,4)5)54-76(79)87(73,62-27-15-9-16-28-62)63-29-17-10-18-30-63/h7-21,23-48,52-55,61,70H,6,22,49-51H2,1-5H3
• InChIKey: WMTAXANMTIDKRQ-UHFFFAOYSA-N
• XLogP: 22.05
• TPSA: 22.86 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 11
• Heavy Atoms: 92
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1186.37
LogP ≤ 5	22.05
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 30,30,33,33-tetramethyl-26,26-diphenyl-N,19-bis(4-phenylphenyl)-N-[4-(2-propylcyclopropyl)phenyl]-3-oxa-19,37-diaza-20-boradecacyclo[18.17.1.121,25.02,10.04,9.012,38.013,18.027,36.029,34.037,39]nonatriaconta-1,4,6,8,10,12(38),13(18),14,16,21(39),22,24,27(36),28,34-pentadecaen-16-amine?

The IUPAC name of 30,30,33,33-tetramethyl-26,26-diphenyl-N,19-bis(4-phenylphenyl)-N-[4-(2-propylcyclopropyl)phenyl]-3-oxa-19,37-diaza-20-boradecacyclo[18.17.1.121,25.02,10.04,9.012,38.013,18.027,36.029,34.037,39]nonatriaconta-1,4,6,8,10,12(38),13(18),14,16,21(39),22,24,27(36),28,34-pentadecaen-16-amine (CID 174017349) is 30,30,33,33-tetramethyl-26,26-diphenyl-N,19-bis(4-phenylphenyl)-N-[4-(2-propylcyclopropyl)phenyl]-3-oxa-19,37-diaza-20-boradecacyclo[18.17.1.121,25.02,10.04,9.012,38.013,18.027,36.029,34.037,39]nonatriaconta-1,4,6,8,10,12(38),13(18),14,16,21(39),22,24,27(36),28,34-pentadecaen-16-amine.

What is the SMILES notation for 30,30,33,33-tetramethyl-26,26-diphenyl-N,19-bis(4-phenylphenyl)-N-[4-(2-propylcyclopropyl)phenyl]-3-oxa-19,37-diaza-20-boradecacyclo[18.17.1.121,25.02,10.04,9.012,38.013,18.027,36.029,34.037,39]nonatriaconta-1,4,6,8,10,12(38),13(18),14,16,21(39),22,24,27(36),28,34-pentadecaen-16-amine?

The canonical SMILES for 30,30,33,33-tetramethyl-26,26-diphenyl-N,19-bis(4-phenylphenyl)-N-[4-(2-propylcyclopropyl)phenyl]-3-oxa-19,37-diaza-20-boradecacyclo[18.17.1.121,25.02,10.04,9.012,38.013,18.027,36.029,34.037,39]nonatriaconta-1,4,6,8,10,12(38),13(18),14,16,21(39),22,24,27(36),28,34-pentadecaen-16-amine is CCCC1CC1c1ccc(N(c2ccc(-c3ccccc3)cc2)c2ccc3c(c2)N(c2ccc(-c4ccccc4)cc2)B2c4cccc5c4N(c4cc6c(cc4C5(c4ccccc4)c4ccccc4)C(C)(C)CCC6(C)C)c4c2c-3cc2c4oc3ccccc32)cc1.

What is the InChIKey of 30,30,33,33-tetramethyl-26,26-diphenyl-N,19-bis(4-phenylphenyl)-N-[4-(2-propylcyclopropyl)phenyl]-3-oxa-19,37-diaza-20-boradecacyclo[18.17.1.121,25.02,10.04,9.012,38.013,18.027,36.029,34.037,39]nonatriaconta-1,4,6,8,10,12(38),13(18),14,16,21(39),22,24,27(36),28,34-pentadecaen-16-amine?

The InChIKey is WMTAXANMTIDKRQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C87H72BN3O/c1-6-22-61-51-70(61)60-39-43-65(44-40-60)89(64-41-35-58(36-42-64)56-23-11-7-12-24-56)67-47-48-68-71-53-72-69-31-19-20-34-80(69)92-84(72)83-81(71)88(91(78(68)52-67)66-45-37-59(38-46-66)57-25-13-8-14-26-57)77-33-21-32-73-82(77)90(83)79-55-75-74(85(2,3)49-50-86(75,4)5)54-76(79)87(73,62-27-15-9-16-28-62)63-29-17-10-18-30-63/h7-21,23-48,52-55,61,70H,6,22,49-51H2,1-5H3.

What are the key properties of 30,30,33,33-tetramethyl-26,26-diphenyl-N,19-bis(4-phenylphenyl)-N-[4-(2-propylcyclopropyl)phenyl]-3-oxa-19,37-diaza-20-boradecacyclo[18.17.1.121,25.02,10.04,9.012,38.013,18.027,36.029,34.037,39]nonatriaconta-1,4,6,8,10,12(38),13(18),14,16,21(39),22,24,27(36),28,34-pentadecaen-16-amine?

30,30,33,33-tetramethyl-26,26-diphenyl-N,19-bis(4-phenylphenyl)-N-[4-(2-propylcyclopropyl)phenyl]-3-oxa-19,37-diaza-20-boradecacyclo[18.17.1.121,25.02,10.04,9.012,38.013,18.027,36.029,34.037,39]nonatriaconta-1,4,6,8,10,12(38),13(18),14,16,21(39),22,24,27(36),28,34-pentadecaen-16-amine has a molecular weight of 1186.37 g/mol, XLogP of 22.05, 11 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 30,30,33,33-tetramethyl-26,26-diphenyl-N,19-bis(4-phenylphenyl)-N-[4-(2-propylcyclopropyl)phenyl]-3-oxa-19,37-diaza-20-boradecacyclo[18.17.1.121,25.02,10.04,9.012,38.013,18.027,36.029,34.037,39]nonatriaconta-1,4,6,8,10,12(38),13(18),14,16,21(39),22,24,27(36),28,34-pentadecaen-16-amine is sourced from PubChem (CID 174017349), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).