N-[6-(1-benzofuran-2-yl)naphthalen-2-yl]-13,19-bis(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-N-(9,9-dimethylfluoren-2-yl)-5,9,23,27-tetraoxa-13,19-diaza-1-boraheptacyclo[16.12.1.02,12.04,10.014,31.020,30.022,28]hentriaconta-2,4(10),11,14,16,18(31),20,22(28),29-nonaen-16-amine

C75H60BN3O9 — CID 171403635

About N-[6-(1-benzofuran-2-yl)naphthalen-2-yl]-13,19-bis(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-N-(9,9-dimethylfluoren-2-yl)-5,9,23,27-tetraoxa-13,19-diaza-1-boraheptacyclo[16.12.1.02,12.04,10.014,31.020,30.022,28]hentriaconta-2,4(10),11,14,16,18(31),20,22(28),29-nonaen-16-amine

N-[6-(1-benzofuran-2-yl)naphthalen-2-yl]-13,19-bis(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-N-(9,9-dimethylfluoren-2-yl)-5,9,23,27-tetraoxa-13,19-diaza-1-boraheptacyclo[16.12.1.02,12.04,10.014,31.020,30.022,28]hentriaconta-2,4(10),11,14,16,18(31),20,22(28),29-nonaen-16-amine (PubChem CID 171403635) has the molecular formula C75H60BN3O9 and a molecular weight of 1158.13 g/mol. Its IUPAC name is N-[6-(1-benzofuran-2-yl)naphthalen-2-yl]-13,19-bis(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-N-(9,9-dimethylfluoren-2-yl)-5,9,23,27-tetraoxa-13,19-diaza-1-boraheptacyclo[16.12.1.02,12.04,10.014,31.020,30.022,28]hentriaconta-2,4(10),11,14,16,18(31),20,22(28),29-nonaen-16-amine.

Molecular Properties

• Compound Name: N-[6-(1-benzofuran-2-yl)naphthalen-2-yl]-13,19-bis(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-N-(9,9-dimethylfluoren-2-yl)-5,9,23,27-tetraoxa-13,19-diaza-1-boraheptacyclo[16.12.1.02,12.04,10.014,31.020,30.022,28]hentriaconta-2,4(10),11,14,16,18(31),20,22(28),29-nonaen-16-amine
• PubChem CID: 171403635
• Molecular Formula: C75H60BN3O9
• Molecular Weight: 1158.13 g/mol
• Exact Mass: 1157.44
• IUPAC Name: N-[6-(1-benzofuran-2-yl)naphthalen-2-yl]-13,19-bis(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-N-(9,9-dimethylfluoren-2-yl)-5,9,23,27-tetraoxa-13,19-diaza-1-boraheptacyclo[16.12.1.02,12.04,10.014,31.020,30.022,28]hentriaconta-2,4(10),11,14,16,18(31),20,22(28),29-nonaen-16-amine
• SMILES: CC1(C)c2ccccc2-c2ccc(N(c3cc4c5c(c3)N(c3ccc6c(c3)OCCCO6)c3cc6c(cc3B5c3cc5c(cc3N4c3ccc4c(c3)OCCCO4)OCCCO5)OCCCO6)c3ccc4cc(-c5cc6ccccc6o5)ccc4c3)cc21
• InChI: InChI=1S/C75H60BN3O9/c1-75(2)56-13-5-4-12-54(56)55-22-19-50(36-57(55)75)77(49-18-17-45-33-48(16-15-46(45)34-49)67-35-47-11-3-6-14-64(47)88-67)53-37-62-74-63(38-53)79(52-21-24-66-69(40-52)83-28-8-26-81-66)61-44-73-71(85-30-10-32-87-73)42-59(61)76(74)58-41-70-72(86-31-9-29-84-70)43-60(58)78(62)51-20-23-65-68(39-51)82-27-7-25-80-65/h3-6,11-24,33-44H,7-10,25-32H2,1-2H3
• InChIKey: CEIPFTGFPKNLNT-UHFFFAOYSA-N
• XLogP: 15.76
• TPSA: 96.70 Ų
• H-Bond Acceptors: 12
• Rotatable Bonds: 6
• Heavy Atoms: 88
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1158.13
LogP ≤ 5	15.76
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[6-(1-benzofuran-2-yl)naphthalen-2-yl]-13,19-bis(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-N-(9,9-dimethylfluoren-2-yl)-5,9,23,27-tetraoxa-13,19-diaza-1-boraheptacyclo[16.12.1.02,12.04,10.014,31.020,30.022,28]hentriaconta-2,4(10),11,14,16,18(31),20,22(28),29-nonaen-16-amine?

The IUPAC name of N-[6-(1-benzofuran-2-yl)naphthalen-2-yl]-13,19-bis(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-N-(9,9-dimethylfluoren-2-yl)-5,9,23,27-tetraoxa-13,19-diaza-1-boraheptacyclo[16.12.1.02,12.04,10.014,31.020,30.022,28]hentriaconta-2,4(10),11,14,16,18(31),20,22(28),29-nonaen-16-amine (CID 171403635) is N-[6-(1-benzofuran-2-yl)naphthalen-2-yl]-13,19-bis(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-N-(9,9-dimethylfluoren-2-yl)-5,9,23,27-tetraoxa-13,19-diaza-1-boraheptacyclo[16.12.1.02,12.04,10.014,31.020,30.022,28]hentriaconta-2,4(10),11,14,16,18(31),20,22(28),29-nonaen-16-amine.

What is the SMILES notation for N-[6-(1-benzofuran-2-yl)naphthalen-2-yl]-13,19-bis(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-N-(9,9-dimethylfluoren-2-yl)-5,9,23,27-tetraoxa-13,19-diaza-1-boraheptacyclo[16.12.1.02,12.04,10.014,31.020,30.022,28]hentriaconta-2,4(10),11,14,16,18(31),20,22(28),29-nonaen-16-amine?

The canonical SMILES for N-[6-(1-benzofuran-2-yl)naphthalen-2-yl]-13,19-bis(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-N-(9,9-dimethylfluoren-2-yl)-5,9,23,27-tetraoxa-13,19-diaza-1-boraheptacyclo[16.12.1.02,12.04,10.014,31.020,30.022,28]hentriaconta-2,4(10),11,14,16,18(31),20,22(28),29-nonaen-16-amine is CC1(C)c2ccccc2-c2ccc(N(c3cc4c5c(c3)N(c3ccc6c(c3)OCCCO6)c3cc6c(cc3B5c3cc5c(cc3N4c3ccc4c(c3)OCCCO4)OCCCO5)OCCCO6)c3ccc4cc(-c5cc6ccccc6o5)ccc4c3)cc21.

What is the InChIKey of N-[6-(1-benzofuran-2-yl)naphthalen-2-yl]-13,19-bis(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-N-(9,9-dimethylfluoren-2-yl)-5,9,23,27-tetraoxa-13,19-diaza-1-boraheptacyclo[16.12.1.02,12.04,10.014,31.020,30.022,28]hentriaconta-2,4(10),11,14,16,18(31),20,22(28),29-nonaen-16-amine?

The InChIKey is CEIPFTGFPKNLNT-UHFFFAOYSA-N. The full InChI is InChI=1S/C75H60BN3O9/c1-75(2)56-13-5-4-12-54(56)55-22-19-50(36-57(55)75)77(49-18-17-45-33-48(16-15-46(45)34-49)67-35-47-11-3-6-14-64(47)88-67)53-37-62-74-63(38-53)79(52-21-24-66-69(40-52)83-28-8-26-81-66)61-44-73-71(85-30-10-32-87-73)42-59(61)76(74)58-41-70-72(86-31-9-29-84-70)43-60(58)78(62)51-20-23-65-68(39-51)82-27-7-25-80-65/h3-6,11-24,33-44H,7-10,25-32H2,1-2H3.

What are the key properties of N-[6-(1-benzofuran-2-yl)naphthalen-2-yl]-13,19-bis(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-N-(9,9-dimethylfluoren-2-yl)-5,9,23,27-tetraoxa-13,19-diaza-1-boraheptacyclo[16.12.1.02,12.04,10.014,31.020,30.022,28]hentriaconta-2,4(10),11,14,16,18(31),20,22(28),29-nonaen-16-amine?

N-[6-(1-benzofuran-2-yl)naphthalen-2-yl]-13,19-bis(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-N-(9,9-dimethylfluoren-2-yl)-5,9,23,27-tetraoxa-13,19-diaza-1-boraheptacyclo[16.12.1.02,12.04,10.014,31.020,30.022,28]hentriaconta-2,4(10),11,14,16,18(31),20,22(28),29-nonaen-16-amine has a molecular weight of 1158.13 g/mol, XLogP of 15.76, 6 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for N-[6-(1-benzofuran-2-yl)naphthalen-2-yl]-13,19-bis(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-N-(9,9-dimethylfluoren-2-yl)-5,9,23,27-tetraoxa-13,19-diaza-1-boraheptacyclo[16.12.1.02,12.04,10.014,31.020,30.022,28]hentriaconta-2,4(10),11,14,16,18(31),20,22(28),29-nonaen-16-amine is sourced from PubChem (CID 171403635), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).