10,10-dimethyl-N,N-bis(2-methylphenyl)-23-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)-19-phenyl-15-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-15,23-diaza-16-boraheptacyclo[14.11.1.02,14.03,11.04,9.017,22.024,28]octacosa-1(28),2(14),3(11),4,6,8,12,17(22),18,20,24,26-dodecaen-26-amine

C76H76BN3 — CID 174016012

About 10,10-dimethyl-N,N-bis(2-methylphenyl)-23-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)-19-phenyl-15-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-15,23-diaza-16-boraheptacyclo[14.11.1.02,14.03,11.04,9.017,22.024,28]octacosa-1(28),2(14),3(11),4,6,8,12,17(22),18,20,24,26-dodecaen-26-amine

10,10-dimethyl-N,N-bis(2-methylphenyl)-23-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)-19-phenyl-15-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-15,23-diaza-16-boraheptacyclo[14.11.1.02,14.03,11.04,9.017,22.024,28]octacosa-1(28),2(14),3(11),4,6,8,12,17(22),18,20,24,26-dodecaen-26-amine (PubChem CID 174016012) has the molecular formula C76H76BN3 and a molecular weight of 1042.28 g/mol. Its IUPAC name is 10,10-dimethyl-N,N-bis(2-methylphenyl)-23-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)-19-phenyl-15-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-15,23-diaza-16-boraheptacyclo[14.11.1.02,14.03,11.04,9.017,22.024,28]octacosa-1(28),2(14),3(11),4,6,8,12,17(22),18,20,24,26-dodecaen-26-amine.

Molecular Properties

• Compound Name: 10,10-dimethyl-N,N-bis(2-methylphenyl)-23-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)-19-phenyl-15-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-15,23-diaza-16-boraheptacyclo[14.11.1.02,14.03,11.04,9.017,22.024,28]octacosa-1(28),2(14),3(11),4,6,8,12,17(22),18,20,24,26-dodecaen-26-amine
• PubChem CID: 174016012
• Molecular Formula: C76H76BN3
• Molecular Weight: 1042.28 g/mol
• Exact Mass: 1041.61
• IUPAC Name: 10,10-dimethyl-N,N-bis(2-methylphenyl)-23-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)-19-phenyl-15-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-15,23-diaza-16-boraheptacyclo[14.11.1.02,14.03,11.04,9.017,22.024,28]octacosa-1(28),2(14),3(11),4,6,8,12,17(22),18,20,24,26-dodecaen-26-amine
• SMILES: Cc1ccccc1N(c1cc2c3c(c1)N(c1cc4c(cc1C)C(C)(C)CCC4(C)C)c1ccc(-c4ccccc4)cc1B3N(c1ccc3c(c1)C(C)(C)CCC3(C)C)c1ccc3c(c1-2)-c1ccccc1C3(C)C)c1ccccc1C
• InChI: InChI=1S/C76H76BN3/c1-47-23-17-21-29-63(47)78(64-30-22-18-24-48(64)2)53-43-55-70-66(36-34-58-69(70)54-27-19-20-28-56(54)76(58,12)13)80(52-32-33-57-60(44-52)74(8,9)38-37-72(57,4)5)77-62-42-51(50-25-15-14-16-26-50)31-35-65(62)79(68(45-53)71(55)77)67-46-61-59(41-49(67)3)73(6,7)39-40-75(61,10)11/h14-36,41-46H,37-40H2,1-13H3
• InChIKey: DRQXERQDMWGWJZ-UHFFFAOYSA-N
• XLogP: 19.46
• TPSA: 9.72 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 6
• Heavy Atoms: 80
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1042.28
LogP ≤ 5	19.46
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 10,10-dimethyl-N,N-bis(2-methylphenyl)-23-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)-19-phenyl-15-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-15,23-diaza-16-boraheptacyclo[14.11.1.02,14.03,11.04,9.017,22.024,28]octacosa-1(28),2(14),3(11),4,6,8,12,17(22),18,20,24,26-dodecaen-26-amine?

The IUPAC name of 10,10-dimethyl-N,N-bis(2-methylphenyl)-23-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)-19-phenyl-15-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-15,23-diaza-16-boraheptacyclo[14.11.1.02,14.03,11.04,9.017,22.024,28]octacosa-1(28),2(14),3(11),4,6,8,12,17(22),18,20,24,26-dodecaen-26-amine (CID 174016012) is 10,10-dimethyl-N,N-bis(2-methylphenyl)-23-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)-19-phenyl-15-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-15,23-diaza-16-boraheptacyclo[14.11.1.02,14.03,11.04,9.017,22.024,28]octacosa-1(28),2(14),3(11),4,6,8,12,17(22),18,20,24,26-dodecaen-26-amine.

What is the SMILES notation for 10,10-dimethyl-N,N-bis(2-methylphenyl)-23-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)-19-phenyl-15-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-15,23-diaza-16-boraheptacyclo[14.11.1.02,14.03,11.04,9.017,22.024,28]octacosa-1(28),2(14),3(11),4,6,8,12,17(22),18,20,24,26-dodecaen-26-amine?

The canonical SMILES for 10,10-dimethyl-N,N-bis(2-methylphenyl)-23-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)-19-phenyl-15-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-15,23-diaza-16-boraheptacyclo[14.11.1.02,14.03,11.04,9.017,22.024,28]octacosa-1(28),2(14),3(11),4,6,8,12,17(22),18,20,24,26-dodecaen-26-amine is Cc1ccccc1N(c1cc2c3c(c1)N(c1cc4c(cc1C)C(C)(C)CCC4(C)C)c1ccc(-c4ccccc4)cc1B3N(c1ccc3c(c1)C(C)(C)CCC3(C)C)c1ccc3c(c1-2)-c1ccccc1C3(C)C)c1ccccc1C.

What is the InChIKey of 10,10-dimethyl-N,N-bis(2-methylphenyl)-23-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)-19-phenyl-15-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-15,23-diaza-16-boraheptacyclo[14.11.1.02,14.03,11.04,9.017,22.024,28]octacosa-1(28),2(14),3(11),4,6,8,12,17(22),18,20,24,26-dodecaen-26-amine?

The InChIKey is DRQXERQDMWGWJZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C76H76BN3/c1-47-23-17-21-29-63(47)78(64-30-22-18-24-48(64)2)53-43-55-70-66(36-34-58-69(70)54-27-19-20-28-56(54)76(58,12)13)80(52-32-33-57-60(44-52)74(8,9)38-37-72(57,4)5)77-62-42-51(50-25-15-14-16-26-50)31-35-65(62)79(68(45-53)71(55)77)67-46-61-59(41-49(67)3)73(6,7)39-40-75(61,10)11/h14-36,41-46H,37-40H2,1-13H3.

What are the key properties of 10,10-dimethyl-N,N-bis(2-methylphenyl)-23-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)-19-phenyl-15-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-15,23-diaza-16-boraheptacyclo[14.11.1.02,14.03,11.04,9.017,22.024,28]octacosa-1(28),2(14),3(11),4,6,8,12,17(22),18,20,24,26-dodecaen-26-amine?

10,10-dimethyl-N,N-bis(2-methylphenyl)-23-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)-19-phenyl-15-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-15,23-diaza-16-boraheptacyclo[14.11.1.02,14.03,11.04,9.017,22.024,28]octacosa-1(28),2(14),3(11),4,6,8,12,17(22),18,20,24,26-dodecaen-26-amine has a molecular weight of 1042.28 g/mol, XLogP of 19.46, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 10,10-dimethyl-N,N-bis(2-methylphenyl)-23-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)-19-phenyl-15-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-15,23-diaza-16-boraheptacyclo[14.11.1.02,14.03,11.04,9.017,22.024,28]octacosa-1(28),2(14),3(11),4,6,8,12,17(22),18,20,24,26-dodecaen-26-amine is sourced from PubChem (CID 174016012), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).