18-(2,9-diphenyl-9,9a-dihydro-4aH-fluoren-3-yl)-15-N,15-N,25-N,25-N,12-pentakis-phenyl-28-oxa-22-thia-12,18-diaza-1-boranonacyclo[21.11.1.15,13.02,21.04,19.06,11.027,35.029,34.017,36]hexatriaconta-2,4(19),6,8,10,13(36),14,16,20,23,25,27(35),29,31,33-pentadecaene-15,25-diamine

C86H59BN4OS — CID 164833064

About 18-(2,9-diphenyl-9,9a-dihydro-4aH-fluoren-3-yl)-15-N,15-N,25-N,25-N,12-pentakis-phenyl-28-oxa-22-thia-12,18-diaza-1-boranonacyclo[21.11.1.15,13.02,21.04,19.06,11.027,35.029,34.017,36]hexatriaconta-2,4(19),6,8,10,13(36),14,16,20,23,25,27(35),29,31,33-pentadecaene-15,25-diamine

18-(2,9-diphenyl-9,9a-dihydro-4aH-fluoren-3-yl)-15-N,15-N,25-N,25-N,12-pentakis-phenyl-28-oxa-22-thia-12,18-diaza-1-boranonacyclo[21.11.1.15,13.02,21.04,19.06,11.027,35.029,34.017,36]hexatriaconta-2,4(19),6,8,10,13(36),14,16,20,23,25,27(35),29,31,33-pentadecaene-15,25-diamine (PubChem CID 164833064) has the molecular formula C86H59BN4OS and a molecular weight of 1207.32 g/mol. Its IUPAC name is 18-(2,9-diphenyl-9,9a-dihydro-4aH-fluoren-3-yl)-15-N,15-N,25-N,25-N,12-pentakis-phenyl-28-oxa-22-thia-12,18-diaza-1-boranonacyclo[21.11.1.15,13.02,21.04,19.06,11.027,35.029,34.017,36]hexatriaconta-2,4(19),6,8,10,13(36),14,16,20,23,25,27(35),29,31,33-pentadecaene-15,25-diamine.

Molecular Properties

• Compound Name: 18-(2,9-diphenyl-9,9a-dihydro-4aH-fluoren-3-yl)-15-N,15-N,25-N,25-N,12-pentakis-phenyl-28-oxa-22-thia-12,18-diaza-1-boranonacyclo[21.11.1.15,13.02,21.04,19.06,11.027,35.029,34.017,36]hexatriaconta-2,4(19),6,8,10,13(36),14,16,20,23,25,27(35),29,31,33-pentadecaene-15,25-diamine
• PubChem CID: 164833064
• Molecular Formula: C86H59BN4OS
• Molecular Weight: 1207.32 g/mol
• Exact Mass: 1206.45
• IUPAC Name: 18-(2,9-diphenyl-9,9a-dihydro-4aH-fluoren-3-yl)-15-N,15-N,25-N,25-N,12-pentakis-phenyl-28-oxa-22-thia-12,18-diaza-1-boranonacyclo[21.11.1.15,13.02,21.04,19.06,11.027,35.029,34.017,36]hexatriaconta-2,4(19),6,8,10,13(36),14,16,20,23,25,27(35),29,31,33-pentadecaene-15,25-diamine
• SMILES: C1=C(c2ccccc2)C(N2c3cc4c(cc3C3c5ccccc5N(c5ccccc5)c5cc(N(c6ccccc6)c6ccccc6)cc2c53)B2c3ccccc3Oc3cc(N(c5ccccc5)c5ccccc5)cc(c32)S4)=CC2c3ccccc3C(c3ccccc3)C12
• InChI: InChI=1S/C86H59BN4OS/c1-8-28-56(29-9-1)68-52-70-69(65-42-22-23-43-66(65)83(70)57-30-10-2-11-31-57)54-75(68)91-76-55-81-73(87-72-45-25-27-47-79(72)92-80-50-64(51-82(93-81)86(80)87)89(60-36-16-5-17-37-60)61-38-18-6-19-39-61)53-71(76)84-67-44-24-26-46-74(67)90(62-40-20-7-21-41-62)77-48-63(49-78(91)85(77)84)88(58-32-12-3-13-33-58)59-34-14-4-15-35-59/h1-55,69-70,83-84H
• InChIKey: JOXHXNJCQSYTSE-UHFFFAOYSA-N
• XLogP: 20.65
• TPSA: 22.19 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 93
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1207.32
LogP ≤ 5	20.65
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 18-(2,9-diphenyl-9,9a-dihydro-4aH-fluoren-3-yl)-15-N,15-N,25-N,25-N,12-pentakis-phenyl-28-oxa-22-thia-12,18-diaza-1-boranonacyclo[21.11.1.15,13.02,21.04,19.06,11.027,35.029,34.017,36]hexatriaconta-2,4(19),6,8,10,13(36),14,16,20,23,25,27(35),29,31,33-pentadecaene-15,25-diamine?

The IUPAC name of 18-(2,9-diphenyl-9,9a-dihydro-4aH-fluoren-3-yl)-15-N,15-N,25-N,25-N,12-pentakis-phenyl-28-oxa-22-thia-12,18-diaza-1-boranonacyclo[21.11.1.15,13.02,21.04,19.06,11.027,35.029,34.017,36]hexatriaconta-2,4(19),6,8,10,13(36),14,16,20,23,25,27(35),29,31,33-pentadecaene-15,25-diamine (CID 164833064) is 18-(2,9-diphenyl-9,9a-dihydro-4aH-fluoren-3-yl)-15-N,15-N,25-N,25-N,12-pentakis-phenyl-28-oxa-22-thia-12,18-diaza-1-boranonacyclo[21.11.1.15,13.02,21.04,19.06,11.027,35.029,34.017,36]hexatriaconta-2,4(19),6,8,10,13(36),14,16,20,23,25,27(35),29,31,33-pentadecaene-15,25-diamine.

What is the SMILES notation for 18-(2,9-diphenyl-9,9a-dihydro-4aH-fluoren-3-yl)-15-N,15-N,25-N,25-N,12-pentakis-phenyl-28-oxa-22-thia-12,18-diaza-1-boranonacyclo[21.11.1.15,13.02,21.04,19.06,11.027,35.029,34.017,36]hexatriaconta-2,4(19),6,8,10,13(36),14,16,20,23,25,27(35),29,31,33-pentadecaene-15,25-diamine?

The canonical SMILES for 18-(2,9-diphenyl-9,9a-dihydro-4aH-fluoren-3-yl)-15-N,15-N,25-N,25-N,12-pentakis-phenyl-28-oxa-22-thia-12,18-diaza-1-boranonacyclo[21.11.1.15,13.02,21.04,19.06,11.027,35.029,34.017,36]hexatriaconta-2,4(19),6,8,10,13(36),14,16,20,23,25,27(35),29,31,33-pentadecaene-15,25-diamine is C1=C(c2ccccc2)C(N2c3cc4c(cc3C3c5ccccc5N(c5ccccc5)c5cc(N(c6ccccc6)c6ccccc6)cc2c53)B2c3ccccc3Oc3cc(N(c5ccccc5)c5ccccc5)cc(c32)S4)=CC2c3ccccc3C(c3ccccc3)C12.

What is the InChIKey of 18-(2,9-diphenyl-9,9a-dihydro-4aH-fluoren-3-yl)-15-N,15-N,25-N,25-N,12-pentakis-phenyl-28-oxa-22-thia-12,18-diaza-1-boranonacyclo[21.11.1.15,13.02,21.04,19.06,11.027,35.029,34.017,36]hexatriaconta-2,4(19),6,8,10,13(36),14,16,20,23,25,27(35),29,31,33-pentadecaene-15,25-diamine?

The InChIKey is JOXHXNJCQSYTSE-UHFFFAOYSA-N. The full InChI is InChI=1S/C86H59BN4OS/c1-8-28-56(29-9-1)68-52-70-69(65-42-22-23-43-66(65)83(70)57-30-10-2-11-31-57)54-75(68)91-76-55-81-73(87-72-45-25-27-47-79(72)92-80-50-64(51-82(93-81)86(80)87)89(60-36-16-5-17-37-60)61-38-18-6-19-39-61)53-71(76)84-67-44-24-26-46-74(67)90(62-40-20-7-21-41-62)77-48-63(49-78(91)85(77)84)88(58-32-12-3-13-33-58)59-34-14-4-15-35-59/h1-55,69-70,83-84H.

What are the key properties of 18-(2,9-diphenyl-9,9a-dihydro-4aH-fluoren-3-yl)-15-N,15-N,25-N,25-N,12-pentakis-phenyl-28-oxa-22-thia-12,18-diaza-1-boranonacyclo[21.11.1.15,13.02,21.04,19.06,11.027,35.029,34.017,36]hexatriaconta-2,4(19),6,8,10,13(36),14,16,20,23,25,27(35),29,31,33-pentadecaene-15,25-diamine?

18-(2,9-diphenyl-9,9a-dihydro-4aH-fluoren-3-yl)-15-N,15-N,25-N,25-N,12-pentakis-phenyl-28-oxa-22-thia-12,18-diaza-1-boranonacyclo[21.11.1.15,13.02,21.04,19.06,11.027,35.029,34.017,36]hexatriaconta-2,4(19),6,8,10,13(36),14,16,20,23,25,27(35),29,31,33-pentadecaene-15,25-diamine has a molecular weight of 1207.32 g/mol, XLogP of 20.65, 10 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 18-(2,9-diphenyl-9,9a-dihydro-4aH-fluoren-3-yl)-15-N,15-N,25-N,25-N,12-pentakis-phenyl-28-oxa-22-thia-12,18-diaza-1-boranonacyclo[21.11.1.15,13.02,21.04,19.06,11.027,35.029,34.017,36]hexatriaconta-2,4(19),6,8,10,13(36),14,16,20,23,25,27(35),29,31,33-pentadecaene-15,25-diamine is sourced from PubChem (CID 164833064), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).