15-(4-tert-butyl-2-phenylphenyl)-N,25-bis(2-methylphenyl)-N-(4-methylphenyl)-21-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)-12-oxa-15,21-diaza-1-boraheptacyclo[14.11.1.02,14.05,13.06,11.020,28.022,27]octacosa-2(14),3,5(13),6,8,10,16,18,20(28),22(27),23,25-dodecaen-18-amine

C76H70BN3O — CID 163840198

About 15-(4-tert-butyl-2-phenylphenyl)-N,25-bis(2-methylphenyl)-N-(4-methylphenyl)-21-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)-12-oxa-15,21-diaza-1-boraheptacyclo[14.11.1.02,14.05,13.06,11.020,28.022,27]octacosa-2(14),3,5(13),6,8,10,16,18,20(28),22(27),23,25-dodecaen-18-amine

15-(4-tert-butyl-2-phenylphenyl)-N,25-bis(2-methylphenyl)-N-(4-methylphenyl)-21-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)-12-oxa-15,21-diaza-1-boraheptacyclo[14.11.1.02,14.05,13.06,11.020,28.022,27]octacosa-2(14),3,5(13),6,8,10,16,18,20(28),22(27),23,25-dodecaen-18-amine (PubChem CID 163840198) has the molecular formula C76H70BN3O and a molecular weight of 1052.23 g/mol. Its IUPAC name is 15-(4-tert-butyl-2-phenylphenyl)-N,25-bis(2-methylphenyl)-N-(4-methylphenyl)-21-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)-12-oxa-15,21-diaza-1-boraheptacyclo[14.11.1.02,14.05,13.06,11.020,28.022,27]octacosa-2(14),3,5(13),6,8,10,16,18,20(28),22(27),23,25-dodecaen-18-amine.

Molecular Properties

• Compound Name: 15-(4-tert-butyl-2-phenylphenyl)-N,25-bis(2-methylphenyl)-N-(4-methylphenyl)-21-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)-12-oxa-15,21-diaza-1-boraheptacyclo[14.11.1.02,14.05,13.06,11.020,28.022,27]octacosa-2(14),3,5(13),6,8,10,16,18,20(28),22(27),23,25-dodecaen-18-amine
• PubChem CID: 163840198
• Molecular Formula: C76H70BN3O
• Molecular Weight: 1052.23 g/mol
• Exact Mass: 1051.56
• IUPAC Name: 15-(4-tert-butyl-2-phenylphenyl)-N,25-bis(2-methylphenyl)-N-(4-methylphenyl)-21-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)-12-oxa-15,21-diaza-1-boraheptacyclo[14.11.1.02,14.05,13.06,11.020,28.022,27]octacosa-2(14),3,5(13),6,8,10,16,18,20(28),22(27),23,25-dodecaen-18-amine
• SMILES: Cc1ccc(N(c2cc3c4c(c2)N(c2ccc(C(C)(C)C)cc2-c2ccccc2)c2c(ccc5c2oc2ccccc25)B4c2cc(-c4ccccc4C)ccc2N3c2cc3c(cc2C)C(C)(C)CCC3(C)C)c2ccccc2C)cc1
• InChI: InChI=1S/C76H70BN3O/c1-47-29-33-54(34-30-47)78(64-27-19-16-22-49(64)3)55-44-68-71-69(45-55)80(65-38-32-53(74(5,6)7)43-59(65)51-23-13-12-14-24-51)72-62(36-35-58-57-26-18-20-28-70(57)81-73(58)72)77(71)63-42-52(56-25-17-15-21-48(56)2)31-37-66(63)79(68)67-46-61-60(41-50(67)4)75(8,9)39-40-76(61,10)11/h12-38,41-46H,39-40H2,1-11H3
• InChIKey: OLHLNGPWYYXWLD-UHFFFAOYSA-N
• XLogP: 19.35
• TPSA: 22.86 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 7
• Heavy Atoms: 81
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1052.23
LogP ≤ 5	19.35
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 15-(4-tert-butyl-2-phenylphenyl)-N,25-bis(2-methylphenyl)-N-(4-methylphenyl)-21-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)-12-oxa-15,21-diaza-1-boraheptacyclo[14.11.1.02,14.05,13.06,11.020,28.022,27]octacosa-2(14),3,5(13),6,8,10,16,18,20(28),22(27),23,25-dodecaen-18-amine?

The IUPAC name of 15-(4-tert-butyl-2-phenylphenyl)-N,25-bis(2-methylphenyl)-N-(4-methylphenyl)-21-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)-12-oxa-15,21-diaza-1-boraheptacyclo[14.11.1.02,14.05,13.06,11.020,28.022,27]octacosa-2(14),3,5(13),6,8,10,16,18,20(28),22(27),23,25-dodecaen-18-amine (CID 163840198) is 15-(4-tert-butyl-2-phenylphenyl)-N,25-bis(2-methylphenyl)-N-(4-methylphenyl)-21-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)-12-oxa-15,21-diaza-1-boraheptacyclo[14.11.1.02,14.05,13.06,11.020,28.022,27]octacosa-2(14),3,5(13),6,8,10,16,18,20(28),22(27),23,25-dodecaen-18-amine.

What is the SMILES notation for 15-(4-tert-butyl-2-phenylphenyl)-N,25-bis(2-methylphenyl)-N-(4-methylphenyl)-21-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)-12-oxa-15,21-diaza-1-boraheptacyclo[14.11.1.02,14.05,13.06,11.020,28.022,27]octacosa-2(14),3,5(13),6,8,10,16,18,20(28),22(27),23,25-dodecaen-18-amine?

The canonical SMILES for 15-(4-tert-butyl-2-phenylphenyl)-N,25-bis(2-methylphenyl)-N-(4-methylphenyl)-21-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)-12-oxa-15,21-diaza-1-boraheptacyclo[14.11.1.02,14.05,13.06,11.020,28.022,27]octacosa-2(14),3,5(13),6,8,10,16,18,20(28),22(27),23,25-dodecaen-18-amine is Cc1ccc(N(c2cc3c4c(c2)N(c2ccc(C(C)(C)C)cc2-c2ccccc2)c2c(ccc5c2oc2ccccc25)B4c2cc(-c4ccccc4C)ccc2N3c2cc3c(cc2C)C(C)(C)CCC3(C)C)c2ccccc2C)cc1.

What is the InChIKey of 15-(4-tert-butyl-2-phenylphenyl)-N,25-bis(2-methylphenyl)-N-(4-methylphenyl)-21-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)-12-oxa-15,21-diaza-1-boraheptacyclo[14.11.1.02,14.05,13.06,11.020,28.022,27]octacosa-2(14),3,5(13),6,8,10,16,18,20(28),22(27),23,25-dodecaen-18-amine?

The InChIKey is OLHLNGPWYYXWLD-UHFFFAOYSA-N. The full InChI is InChI=1S/C76H70BN3O/c1-47-29-33-54(34-30-47)78(64-27-19-16-22-49(64)3)55-44-68-71-69(45-55)80(65-38-32-53(74(5,6)7)43-59(65)51-23-13-12-14-24-51)72-62(36-35-58-57-26-18-20-28-70(57)81-73(58)72)77(71)63-42-52(56-25-17-15-21-48(56)2)31-37-66(63)79(68)67-46-61-60(41-50(67)4)75(8,9)39-40-76(61,10)11/h12-38,41-46H,39-40H2,1-11H3.

What are the key properties of 15-(4-tert-butyl-2-phenylphenyl)-N,25-bis(2-methylphenyl)-N-(4-methylphenyl)-21-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)-12-oxa-15,21-diaza-1-boraheptacyclo[14.11.1.02,14.05,13.06,11.020,28.022,27]octacosa-2(14),3,5(13),6,8,10,16,18,20(28),22(27),23,25-dodecaen-18-amine?

15-(4-tert-butyl-2-phenylphenyl)-N,25-bis(2-methylphenyl)-N-(4-methylphenyl)-21-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)-12-oxa-15,21-diaza-1-boraheptacyclo[14.11.1.02,14.05,13.06,11.020,28.022,27]octacosa-2(14),3,5(13),6,8,10,16,18,20(28),22(27),23,25-dodecaen-18-amine has a molecular weight of 1052.23 g/mol, XLogP of 19.35, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 15-(4-tert-butyl-2-phenylphenyl)-N,25-bis(2-methylphenyl)-N-(4-methylphenyl)-21-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)-12-oxa-15,21-diaza-1-boraheptacyclo[14.11.1.02,14.05,13.06,11.020,28.022,27]octacosa-2(14),3,5(13),6,8,10,16,18,20(28),22(27),23,25-dodecaen-18-amine is sourced from PubChem (CID 163840198), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).