4-phenyl-8-(4-phenylphenyl)-23,28-bis(6-tricyclo[4.3.1.03,8]decanyl)-11-thia-8,32-diaza-1-boranonacyclo[18.12.1.121,25.02,7.09,33.010,18.012,17.026,31.032,34]tetratriaconta-2(7),3,5,9,12,14,16,18,20(33),21,23,25(34),26(31),27,29-pentadecaene

C68H57BN2S — CID 174142337

About 4-phenyl-8-(4-phenylphenyl)-23,28-bis(6-tricyclo[4.3.1.03,8]decanyl)-11-thia-8,32-diaza-1-boranonacyclo[18.12.1.121,25.02,7.09,33.010,18.012,17.026,31.032,34]tetratriaconta-2(7),3,5,9,12,14,16,18,20(33),21,23,25(34),26(31),27,29-pentadecaene

4-phenyl-8-(4-phenylphenyl)-23,28-bis(6-tricyclo[4.3.1.03,8]decanyl)-11-thia-8,32-diaza-1-boranonacyclo[18.12.1.121,25.02,7.09,33.010,18.012,17.026,31.032,34]tetratriaconta-2(7),3,5,9,12,14,16,18,20(33),21,23,25(34),26(31),27,29-pentadecaene (PubChem CID 174142337) has the molecular formula C68H57BN2S and a molecular weight of 945.10 g/mol. Its IUPAC name is 4-phenyl-8-(4-phenylphenyl)-23,28-bis(6-tricyclo[4.3.1.03,8]decanyl)-11-thia-8,32-diaza-1-boranonacyclo[18.12.1.121,25.02,7.09,33.010,18.012,17.026,31.032,34]tetratriaconta-2(7),3,5,9,12,14,16,18,20(33),21,23,25(34),26(31),27,29-pentadecaene.

Molecular Properties

• Compound Name: 4-phenyl-8-(4-phenylphenyl)-23,28-bis(6-tricyclo[4.3.1.03,8]decanyl)-11-thia-8,32-diaza-1-boranonacyclo[18.12.1.121,25.02,7.09,33.010,18.012,17.026,31.032,34]tetratriaconta-2(7),3,5,9,12,14,16,18,20(33),21,23,25(34),26(31),27,29-pentadecaene
• PubChem CID: 174142337
• Molecular Formula: C68H57BN2S
• Molecular Weight: 945.10 g/mol
• Exact Mass: 944.43
• IUPAC Name: 4-phenyl-8-(4-phenylphenyl)-23,28-bis(6-tricyclo[4.3.1.03,8]decanyl)-11-thia-8,32-diaza-1-boranonacyclo[18.12.1.121,25.02,7.09,33.010,18.012,17.026,31.032,34]tetratriaconta-2(7),3,5,9,12,14,16,18,20(33),21,23,25(34),26(31),27,29-pentadecaene
• SMILES: c1ccc(-c2ccc(N3c4ccc(-c5ccccc5)cc4B4c5c(cc6c(sc7ccccc76)c53)-c3cc(C56CCC7CC(CC7C5)C6)cc5c6cc(C78CCC9CC(CC9C7)C8)ccc6n4c35)cc2)cc1
• InChI: InChI=1S/C68H57BN2S/c1-3-9-42(10-4-1)44-15-19-52(20-16-44)70-61-21-17-45(43-11-5-2-6-12-43)31-59(61)69-63-55(35-58-53-13-7-8-14-62(53)72-66(58)65(63)70)57-34-51(68-26-24-47-28-41(37-68)30-49(47)39-68)33-56-54-32-50(18-22-60(54)71(69)64(56)57)67-25-23-46-27-40(36-67)29-48(46)38-67/h1-22,31-35,40-41,46-49H,23-30,36-39H2
• InChIKey: VVKBLCVMZITXBK-UHFFFAOYSA-N
• XLogP: 16.85
• TPSA: 8.17 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 5
• Heavy Atoms: 72
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	945.10
LogP ≤ 5	16.85
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 4-phenyl-8-(4-phenylphenyl)-23,28-bis(6-tricyclo[4.3.1.03,8]decanyl)-11-thia-8,32-diaza-1-boranonacyclo[18.12.1.121,25.02,7.09,33.010,18.012,17.026,31.032,34]tetratriaconta-2(7),3,5,9,12,14,16,18,20(33),21,23,25(34),26(31),27,29-pentadecaene?

The IUPAC name of 4-phenyl-8-(4-phenylphenyl)-23,28-bis(6-tricyclo[4.3.1.03,8]decanyl)-11-thia-8,32-diaza-1-boranonacyclo[18.12.1.121,25.02,7.09,33.010,18.012,17.026,31.032,34]tetratriaconta-2(7),3,5,9,12,14,16,18,20(33),21,23,25(34),26(31),27,29-pentadecaene (CID 174142337) is 4-phenyl-8-(4-phenylphenyl)-23,28-bis(6-tricyclo[4.3.1.03,8]decanyl)-11-thia-8,32-diaza-1-boranonacyclo[18.12.1.121,25.02,7.09,33.010,18.012,17.026,31.032,34]tetratriaconta-2(7),3,5,9,12,14,16,18,20(33),21,23,25(34),26(31),27,29-pentadecaene.

What is the SMILES notation for 4-phenyl-8-(4-phenylphenyl)-23,28-bis(6-tricyclo[4.3.1.03,8]decanyl)-11-thia-8,32-diaza-1-boranonacyclo[18.12.1.121,25.02,7.09,33.010,18.012,17.026,31.032,34]tetratriaconta-2(7),3,5,9,12,14,16,18,20(33),21,23,25(34),26(31),27,29-pentadecaene?

The canonical SMILES for 4-phenyl-8-(4-phenylphenyl)-23,28-bis(6-tricyclo[4.3.1.03,8]decanyl)-11-thia-8,32-diaza-1-boranonacyclo[18.12.1.121,25.02,7.09,33.010,18.012,17.026,31.032,34]tetratriaconta-2(7),3,5,9,12,14,16,18,20(33),21,23,25(34),26(31),27,29-pentadecaene is c1ccc(-c2ccc(N3c4ccc(-c5ccccc5)cc4B4c5c(cc6c(sc7ccccc76)c53)-c3cc(C56CCC7CC(CC7C5)C6)cc5c6cc(C78CCC9CC(CC9C7)C8)ccc6n4c35)cc2)cc1.

What is the InChIKey of 4-phenyl-8-(4-phenylphenyl)-23,28-bis(6-tricyclo[4.3.1.03,8]decanyl)-11-thia-8,32-diaza-1-boranonacyclo[18.12.1.121,25.02,7.09,33.010,18.012,17.026,31.032,34]tetratriaconta-2(7),3,5,9,12,14,16,18,20(33),21,23,25(34),26(31),27,29-pentadecaene?

The InChIKey is VVKBLCVMZITXBK-UHFFFAOYSA-N. The full InChI is InChI=1S/C68H57BN2S/c1-3-9-42(10-4-1)44-15-19-52(20-16-44)70-61-21-17-45(43-11-5-2-6-12-43)31-59(61)69-63-55(35-58-53-13-7-8-14-62(53)72-66(58)65(63)70)57-34-51(68-26-24-47-28-41(37-68)30-49(47)39-68)33-56-54-32-50(18-22-60(54)71(69)64(56)57)67-25-23-46-27-40(36-67)29-48(46)38-67/h1-22,31-35,40-41,46-49H,23-30,36-39H2.

What are the key properties of 4-phenyl-8-(4-phenylphenyl)-23,28-bis(6-tricyclo[4.3.1.03,8]decanyl)-11-thia-8,32-diaza-1-boranonacyclo[18.12.1.121,25.02,7.09,33.010,18.012,17.026,31.032,34]tetratriaconta-2(7),3,5,9,12,14,16,18,20(33),21,23,25(34),26(31),27,29-pentadecaene?

4-phenyl-8-(4-phenylphenyl)-23,28-bis(6-tricyclo[4.3.1.03,8]decanyl)-11-thia-8,32-diaza-1-boranonacyclo[18.12.1.121,25.02,7.09,33.010,18.012,17.026,31.032,34]tetratriaconta-2(7),3,5,9,12,14,16,18,20(33),21,23,25(34),26(31),27,29-pentadecaene has a molecular weight of 945.10 g/mol, XLogP of 16.85, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 4-phenyl-8-(4-phenylphenyl)-23,28-bis(6-tricyclo[4.3.1.03,8]decanyl)-11-thia-8,32-diaza-1-boranonacyclo[18.12.1.121,25.02,7.09,33.010,18.012,17.026,31.032,34]tetratriaconta-2(7),3,5,9,12,14,16,18,20(33),21,23,25(34),26(31),27,29-pentadecaene is sourced from PubChem (CID 174142337), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).