N-[4-[12-(2,3-dihydro-1,4-benzodioxin-6-yl)-18-(9,9-dimethylfluoren-2-yl)-22,22-dimethyl-5,8-dioxa-12,18-diaza-1-boraoctacyclo[15.14.1.02,11.04,9.013,32.019,31.021,29.023,28]dotriaconta-2,4(9),10,13,15,17(32),19,21(29),23,25,27,30-dodecaen-15-yl]phenyl]-9,9-dimethyl-N-(4-phenylphenyl)fluoren-2-amine

C85H66BN3O4 — CID 171403537

About N-[4-[12-(2,3-dihydro-1,4-benzodioxin-6-yl)-18-(9,9-dimethylfluoren-2-yl)-22,22-dimethyl-5,8-dioxa-12,18-diaza-1-boraoctacyclo[15.14.1.02,11.04,9.013,32.019,31.021,29.023,28]dotriaconta-2,4(9),10,13,15,17(32),19,21(29),23,25,27,30-dodecaen-15-yl]phenyl]-9,9-dimethyl-N-(4-phenylphenyl)fluoren-2-amine

N-[4-[12-(2,3-dihydro-1,4-benzodioxin-6-yl)-18-(9,9-dimethylfluoren-2-yl)-22,22-dimethyl-5,8-dioxa-12,18-diaza-1-boraoctacyclo[15.14.1.02,11.04,9.013,32.019,31.021,29.023,28]dotriaconta-2,4(9),10,13,15,17(32),19,21(29),23,25,27,30-dodecaen-15-yl]phenyl]-9,9-dimethyl-N-(4-phenylphenyl)fluoren-2-amine (PubChem CID 171403537) has the molecular formula C85H66BN3O4 and a molecular weight of 1204.29 g/mol. Its IUPAC name is N-[4-[12-(2,3-dihydro-1,4-benzodioxin-6-yl)-18-(9,9-dimethylfluoren-2-yl)-22,22-dimethyl-5,8-dioxa-12,18-diaza-1-boraoctacyclo[15.14.1.02,11.04,9.013,32.019,31.021,29.023,28]dotriaconta-2,4(9),10,13,15,17(32),19,21(29),23,25,27,30-dodecaen-15-yl]phenyl]-9,9-dimethyl-N-(4-phenylphenyl)fluoren-2-amine.

Molecular Properties

• Compound Name: N-[4-[12-(2,3-dihydro-1,4-benzodioxin-6-yl)-18-(9,9-dimethylfluoren-2-yl)-22,22-dimethyl-5,8-dioxa-12,18-diaza-1-boraoctacyclo[15.14.1.02,11.04,9.013,32.019,31.021,29.023,28]dotriaconta-2,4(9),10,13,15,17(32),19,21(29),23,25,27,30-dodecaen-15-yl]phenyl]-9,9-dimethyl-N-(4-phenylphenyl)fluoren-2-amine
• PubChem CID: 171403537
• Molecular Formula: C85H66BN3O4
• Molecular Weight: 1204.29 g/mol
• Exact Mass: 1203.51
• IUPAC Name: N-[4-[12-(2,3-dihydro-1,4-benzodioxin-6-yl)-18-(9,9-dimethylfluoren-2-yl)-22,22-dimethyl-5,8-dioxa-12,18-diaza-1-boraoctacyclo[15.14.1.02,11.04,9.013,32.019,31.021,29.023,28]dotriaconta-2,4(9),10,13,15,17(32),19,21(29),23,25,27,30-dodecaen-15-yl]phenyl]-9,9-dimethyl-N-(4-phenylphenyl)fluoren-2-amine
• SMILES: CC1(C)c2ccccc2-c2ccc(N(c3ccc(-c4ccccc4)cc3)c3ccc(-c4cc5c6c(c4)N(c4ccc7c(c4)C(C)(C)c4ccccc4-7)c4cc7c(cc4B6c4cc6c(cc4N5c4ccc5c(c4)OCCO5)OCCO6)-c4ccccc4C7(C)C)cc3)cc21
• InChI: InChI=1S/C85H66BN3O4/c1-83(2)66-21-13-10-18-60(66)63-35-32-57(44-69(63)83)87(55-28-24-52(25-29-55)51-16-8-7-9-17-51)56-30-26-53(27-31-56)54-42-76-82-77(43-54)89(59-34-37-78-79(46-59)91-39-38-90-78)75-50-81-80(92-40-41-93-81)49-73(75)86(82)72-47-65-62-20-12-15-23-68(62)85(5,6)71(65)48-74(72)88(76)58-33-36-64-61-19-11-14-22-67(61)84(3,4)70(64)45-58/h7-37,42-50H,38-41H2,1-6H3
• InChIKey: AXOIJUPXYNYUJR-UHFFFAOYSA-N
• XLogP: 19.03
• TPSA: 46.64 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 93
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1204.29
LogP ≤ 5	19.03
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[4-[12-(2,3-dihydro-1,4-benzodioxin-6-yl)-18-(9,9-dimethylfluoren-2-yl)-22,22-dimethyl-5,8-dioxa-12,18-diaza-1-boraoctacyclo[15.14.1.02,11.04,9.013,32.019,31.021,29.023,28]dotriaconta-2,4(9),10,13,15,17(32),19,21(29),23,25,27,30-dodecaen-15-yl]phenyl]-9,9-dimethyl-N-(4-phenylphenyl)fluoren-2-amine?

The IUPAC name of N-[4-[12-(2,3-dihydro-1,4-benzodioxin-6-yl)-18-(9,9-dimethylfluoren-2-yl)-22,22-dimethyl-5,8-dioxa-12,18-diaza-1-boraoctacyclo[15.14.1.02,11.04,9.013,32.019,31.021,29.023,28]dotriaconta-2,4(9),10,13,15,17(32),19,21(29),23,25,27,30-dodecaen-15-yl]phenyl]-9,9-dimethyl-N-(4-phenylphenyl)fluoren-2-amine (CID 171403537) is N-[4-[12-(2,3-dihydro-1,4-benzodioxin-6-yl)-18-(9,9-dimethylfluoren-2-yl)-22,22-dimethyl-5,8-dioxa-12,18-diaza-1-boraoctacyclo[15.14.1.02,11.04,9.013,32.019,31.021,29.023,28]dotriaconta-2,4(9),10,13,15,17(32),19,21(29),23,25,27,30-dodecaen-15-yl]phenyl]-9,9-dimethyl-N-(4-phenylphenyl)fluoren-2-amine.

What is the SMILES notation for N-[4-[12-(2,3-dihydro-1,4-benzodioxin-6-yl)-18-(9,9-dimethylfluoren-2-yl)-22,22-dimethyl-5,8-dioxa-12,18-diaza-1-boraoctacyclo[15.14.1.02,11.04,9.013,32.019,31.021,29.023,28]dotriaconta-2,4(9),10,13,15,17(32),19,21(29),23,25,27,30-dodecaen-15-yl]phenyl]-9,9-dimethyl-N-(4-phenylphenyl)fluoren-2-amine?

The canonical SMILES for N-[4-[12-(2,3-dihydro-1,4-benzodioxin-6-yl)-18-(9,9-dimethylfluoren-2-yl)-22,22-dimethyl-5,8-dioxa-12,18-diaza-1-boraoctacyclo[15.14.1.02,11.04,9.013,32.019,31.021,29.023,28]dotriaconta-2,4(9),10,13,15,17(32),19,21(29),23,25,27,30-dodecaen-15-yl]phenyl]-9,9-dimethyl-N-(4-phenylphenyl)fluoren-2-amine is CC1(C)c2ccccc2-c2ccc(N(c3ccc(-c4ccccc4)cc3)c3ccc(-c4cc5c6c(c4)N(c4ccc7c(c4)C(C)(C)c4ccccc4-7)c4cc7c(cc4B6c4cc6c(cc4N5c4ccc5c(c4)OCCO5)OCCO6)-c4ccccc4C7(C)C)cc3)cc21.

What is the InChIKey of N-[4-[12-(2,3-dihydro-1,4-benzodioxin-6-yl)-18-(9,9-dimethylfluoren-2-yl)-22,22-dimethyl-5,8-dioxa-12,18-diaza-1-boraoctacyclo[15.14.1.02,11.04,9.013,32.019,31.021,29.023,28]dotriaconta-2,4(9),10,13,15,17(32),19,21(29),23,25,27,30-dodecaen-15-yl]phenyl]-9,9-dimethyl-N-(4-phenylphenyl)fluoren-2-amine?

The InChIKey is AXOIJUPXYNYUJR-UHFFFAOYSA-N. The full InChI is InChI=1S/C85H66BN3O4/c1-83(2)66-21-13-10-18-60(66)63-35-32-57(44-69(63)83)87(55-28-24-52(25-29-55)51-16-8-7-9-17-51)56-30-26-53(27-31-56)54-42-76-82-77(43-54)89(59-34-37-78-79(46-59)91-39-38-90-78)75-50-81-80(92-40-41-93-81)49-73(75)86(82)72-47-65-62-20-12-15-23-68(62)85(5,6)71(65)48-74(72)88(76)58-33-36-64-61-19-11-14-22-67(61)84(3,4)70(64)45-58/h7-37,42-50H,38-41H2,1-6H3.

What are the key properties of N-[4-[12-(2,3-dihydro-1,4-benzodioxin-6-yl)-18-(9,9-dimethylfluoren-2-yl)-22,22-dimethyl-5,8-dioxa-12,18-diaza-1-boraoctacyclo[15.14.1.02,11.04,9.013,32.019,31.021,29.023,28]dotriaconta-2,4(9),10,13,15,17(32),19,21(29),23,25,27,30-dodecaen-15-yl]phenyl]-9,9-dimethyl-N-(4-phenylphenyl)fluoren-2-amine?

N-[4-[12-(2,3-dihydro-1,4-benzodioxin-6-yl)-18-(9,9-dimethylfluoren-2-yl)-22,22-dimethyl-5,8-dioxa-12,18-diaza-1-boraoctacyclo[15.14.1.02,11.04,9.013,32.019,31.021,29.023,28]dotriaconta-2,4(9),10,13,15,17(32),19,21(29),23,25,27,30-dodecaen-15-yl]phenyl]-9,9-dimethyl-N-(4-phenylphenyl)fluoren-2-amine has a molecular weight of 1204.29 g/mol, XLogP of 19.03, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-[12-(2,3-dihydro-1,4-benzodioxin-6-yl)-18-(9,9-dimethylfluoren-2-yl)-22,22-dimethyl-5,8-dioxa-12,18-diaza-1-boraoctacyclo[15.14.1.02,11.04,9.013,32.019,31.021,29.023,28]dotriaconta-2,4(9),10,13,15,17(32),19,21(29),23,25,27,30-dodecaen-15-yl]phenyl]-9,9-dimethyl-N-(4-phenylphenyl)fluoren-2-amine is sourced from PubChem (CID 171403537), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).