4,18-ditert-butyl-11-carbazol-9-yl-8,14-bis(3-phenyl-1-benzothiophen-2-yl)-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaene;4,18-ditert-butyl-N,N-diphenyl-8,14-bis(2-phenyl-1-benzothiophen-3-yl)-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaen-11-amine

C132H106B2N6S4 — CID 159371531

About 4,18-ditert-butyl-11-carbazol-9-yl-8,14-bis(3-phenyl-1-benzothiophen-2-yl)-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaene;4,18-ditert-butyl-N,N-diphenyl-8,14-bis(2-phenyl-1-benzothiophen-3-yl)-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaen-11-amine

4,18-ditert-butyl-11-carbazol-9-yl-8,14-bis(3-phenyl-1-benzothiophen-2-yl)-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaene;4,18-ditert-butyl-N,N-diphenyl-8,14-bis(2-phenyl-1-benzothiophen-3-yl)-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaen-11-amine (PubChem CID 159371531) has the molecular formula C132H106B2N6S4 and a molecular weight of 1926.23 g/mol. Its IUPAC name is 4,18-ditert-butyl-11-carbazol-9-yl-8,14-bis(3-phenyl-1-benzothiophen-2-yl)-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaene;4,18-ditert-butyl-N,N-diphenyl-8,14-bis(2-phenyl-1-benzothiophen-3-yl)-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaen-11-amine.

Molecular Properties

• Compound Name: 4,18-ditert-butyl-11-carbazol-9-yl-8,14-bis(3-phenyl-1-benzothiophen-2-yl)-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaene;4,18-ditert-butyl-N,N-diphenyl-8,14-bis(2-phenyl-1-benzothiophen-3-yl)-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaen-11-amine
• PubChem CID: 159371531
• Molecular Formula: C132H106B2N6S4
• Molecular Weight: 1926.23 g/mol
• Exact Mass: 1924.75
• IUPAC Name: 4,18-ditert-butyl-11-carbazol-9-yl-8,14-bis(3-phenyl-1-benzothiophen-2-yl)-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaene;4,18-ditert-butyl-N,N-diphenyl-8,14-bis(2-phenyl-1-benzothiophen-3-yl)-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaen-11-amine
• SMILES: CC(C)(C)c1ccc2c(c1)B1c3cc(C(C)(C)C)ccc3N(c3c(-c4ccccc4)sc4ccccc34)c3cc(N(c4ccccc4)c4ccccc4)cc(c31)N2c1c(-c2ccccc2)sc2ccccc12.CC(C)(C)c1ccc2c(c1)B1c3cc(C(C)(C)C)ccc3N(c3sc4ccccc4c3-c3ccccc3)c3cc(-n4c5ccccc5c5ccccc54)cc(c31)N2c1sc2ccccc2c1-c1ccccc1
• InChI: InChI=1S/C66H52BN3S2.C66H54BN3S2/c1-65(2,3)43-33-35-54-50(37-43)67-51-38-44(66(4,5)6)34-36-55(51)70(64-61(42-23-11-8-12-24-42)49-28-16-20-32-59(49)72-64)57-40-45(68-52-29-17-13-25-46(52)47-26-14-18-30-53(47)68)39-56(62(57)67)69(54)63-60(41-21-9-7-10-22-41)48-27-15-19-31-58(48)71-63;1-65(2,3)45-35-37-54-52(39-45)67-53-40-46(66(4,5)6)36-38-55(53)70(62-51-32-20-22-34-59(51)72-64(62)44-25-13-8-14-26-44)57-42-49(68(47-27-15-9-16-28-47)48-29-17-10-18-30-48)41-56(60(57)67)69(54)61-50-31-19-21-33-58(50)71-63(61)43-23-11-7-12-24-43/h7-40H,1-6H3;7-42H,1-6H3
• InChIKey: LJUPIRZKNDMEQY-UHFFFAOYSA-N
• XLogP: 34.82
• TPSA: 21.13 Ų
• H-Bond Acceptors: 10
• Rotatable Bonds: 12
• Heavy Atoms: 144
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1926.23
LogP ≤ 5	34.82
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4,18-ditert-butyl-11-carbazol-9-yl-8,14-bis(3-phenyl-1-benzothiophen-2-yl)-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaene;4,18-ditert-butyl-N,N-diphenyl-8,14-bis(2-phenyl-1-benzothiophen-3-yl)-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaen-11-amine?

The IUPAC name of 4,18-ditert-butyl-11-carbazol-9-yl-8,14-bis(3-phenyl-1-benzothiophen-2-yl)-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaene;4,18-ditert-butyl-N,N-diphenyl-8,14-bis(2-phenyl-1-benzothiophen-3-yl)-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaen-11-amine (CID 159371531) is 4,18-ditert-butyl-11-carbazol-9-yl-8,14-bis(3-phenyl-1-benzothiophen-2-yl)-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaene;4,18-ditert-butyl-N,N-diphenyl-8,14-bis(2-phenyl-1-benzothiophen-3-yl)-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaen-11-amine.

What is the SMILES notation for 4,18-ditert-butyl-11-carbazol-9-yl-8,14-bis(3-phenyl-1-benzothiophen-2-yl)-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaene;4,18-ditert-butyl-N,N-diphenyl-8,14-bis(2-phenyl-1-benzothiophen-3-yl)-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaen-11-amine?

The canonical SMILES for 4,18-ditert-butyl-11-carbazol-9-yl-8,14-bis(3-phenyl-1-benzothiophen-2-yl)-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaene;4,18-ditert-butyl-N,N-diphenyl-8,14-bis(2-phenyl-1-benzothiophen-3-yl)-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaen-11-amine is CC(C)(C)c1ccc2c(c1)B1c3cc(C(C)(C)C)ccc3N(c3c(-c4ccccc4)sc4ccccc34)c3cc(N(c4ccccc4)c4ccccc4)cc(c31)N2c1c(-c2ccccc2)sc2ccccc12.CC(C)(C)c1ccc2c(c1)B1c3cc(C(C)(C)C)ccc3N(c3sc4ccccc4c3-c3ccccc3)c3cc(-n4c5ccccc5c5ccccc54)cc(c31)N2c1sc2ccccc2c1-c1ccccc1.

What is the InChIKey of 4,18-ditert-butyl-11-carbazol-9-yl-8,14-bis(3-phenyl-1-benzothiophen-2-yl)-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaene;4,18-ditert-butyl-N,N-diphenyl-8,14-bis(2-phenyl-1-benzothiophen-3-yl)-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaen-11-amine?

The InChIKey is LJUPIRZKNDMEQY-UHFFFAOYSA-N. The full InChI is InChI=1S/C66H52BN3S2.C66H54BN3S2/c1-65(2,3)43-33-35-54-50(37-43)67-51-38-44(66(4,5)6)34-36-55(51)70(64-61(42-23-11-8-12-24-42)49-28-16-20-32-59(49)72-64)57-40-45(68-52-29-17-13-25-46(52)47-26-14-18-30-53(47)68)39-56(62(57)67)69(54)63-60(41-21-9-7-10-22-41)48-27-15-19-31-58(48)71-63;1-65(2,3)45-35-37-54-52(39-45)67-53-40-46(66(4,5)6)36-38-55(53)70(62-51-32-20-22-34-59(51)72-64(62)44-25-13-8-14-26-44)57-42-49(68(47-27-15-9-16-28-47)48-29-17-10-18-30-48)41-56(60(57)67)69(54)61-50-31-19-21-33-58(50)71-63(61)43-23-11-7-12-24-43/h7-40H,1-6H3;7-42H,1-6H3.

What are the key properties of 4,18-ditert-butyl-11-carbazol-9-yl-8,14-bis(3-phenyl-1-benzothiophen-2-yl)-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaene;4,18-ditert-butyl-N,N-diphenyl-8,14-bis(2-phenyl-1-benzothiophen-3-yl)-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaen-11-amine?

4,18-ditert-butyl-11-carbazol-9-yl-8,14-bis(3-phenyl-1-benzothiophen-2-yl)-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaene;4,18-ditert-butyl-N,N-diphenyl-8,14-bis(2-phenyl-1-benzothiophen-3-yl)-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaen-11-amine has a molecular weight of 1926.23 g/mol, XLogP of 34.82, 12 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 4,18-ditert-butyl-11-carbazol-9-yl-8,14-bis(3-phenyl-1-benzothiophen-2-yl)-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaene;4,18-ditert-butyl-N,N-diphenyl-8,14-bis(2-phenyl-1-benzothiophen-3-yl)-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaen-11-amine is sourced from PubChem (CID 159371531), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).