9-[11-[3-tert-butyl-5-(10-phenylanthracen-9-yl)phenyl]-8,14-dithia-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15,17,19-nonaen-5-yl]carbazole;11-[3-(3-tert-butylphenyl)-5-(10-phenylanthracen-9-yl)phenyl]-4-(2-phenylpropan-2-yl)-8,14-dithia-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15,17,19-nonaene;11-[3-(3,5-ditert-butylphenyl)-5-(10-phenylanthracen-9-yl)phenyl]-4-(2-phenylpropan-2-yl)-8,14-dithia-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15,17,19-nonaene

C190H148B3NS6 — CID 157477905

About 9-[11-[3-tert-butyl-5-(10-phenylanthracen-9-yl)phenyl]-8,14-dithia-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15,17,19-nonaen-5-yl]carbazole;11-[3-(3-tert-butylphenyl)-5-(10-phenylanthracen-9-yl)phenyl]-4-(2-phenylpropan-2-yl)-8,14-dithia-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15,17,19-nonaene;11-[3-(3,5-ditert-butylphenyl)-5-(10-phenylanthracen-9-yl)phenyl]-4-(2-phenylpropan-2-yl)-8,14-dithia-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15,17,19-nonaene

9-[11-[3-tert-butyl-5-(10-phenylanthracen-9-yl)phenyl]-8,14-dithia-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15,17,19-nonaen-5-yl]carbazole;11-[3-(3-tert-butylphenyl)-5-(10-phenylanthracen-9-yl)phenyl]-4-(2-phenylpropan-2-yl)-8,14-dithia-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15,17,19-nonaene;11-[3-(3,5-ditert-butylphenyl)-5-(10-phenylanthracen-9-yl)phenyl]-4-(2-phenylpropan-2-yl)-8,14-dithia-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15,17,19-nonaene (PubChem CID 157477905) has the molecular formula C190H148B3NS6 and a molecular weight of 2670.12 g/mol. Its IUPAC name is 9-[11-[3-tert-butyl-5-(10-phenylanthracen-9-yl)phenyl]-8,14-dithia-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15,17,19-nonaen-5-yl]carbazole;11-[3-(3-tert-butylphenyl)-5-(10-phenylanthracen-9-yl)phenyl]-4-(2-phenylpropan-2-yl)-8,14-dithia-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15,17,19-nonaene;11-[3-(3,5-ditert-butylphenyl)-5-(10-phenylanthracen-9-yl)phenyl]-4-(2-phenylpropan-2-yl)-8,14-dithia-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15,17,19-nonaene.

Molecular Properties

• Compound Name: 9-[11-[3-tert-butyl-5-(10-phenylanthracen-9-yl)phenyl]-8,14-dithia-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15,17,19-nonaen-5-yl]carbazole;11-[3-(3-tert-butylphenyl)-5-(10-phenylanthracen-9-yl)phenyl]-4-(2-phenylpropan-2-yl)-8,14-dithia-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15,17,19-nonaene;11-[3-(3,5-ditert-butylphenyl)-5-(10-phenylanthracen-9-yl)phenyl]-4-(2-phenylpropan-2-yl)-8,14-dithia-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15,17,19-nonaene
• PubChem CID: 157477905
• Molecular Formula: C190H148B3NS6
• Molecular Weight: 2670.12 g/mol
• Exact Mass: 2668.02
• IUPAC Name: 9-[11-[3-tert-butyl-5-(10-phenylanthracen-9-yl)phenyl]-8,14-dithia-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15,17,19-nonaen-5-yl]carbazole;11-[3-(3-tert-butylphenyl)-5-(10-phenylanthracen-9-yl)phenyl]-4-(2-phenylpropan-2-yl)-8,14-dithia-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15,17,19-nonaene;11-[3-(3,5-ditert-butylphenyl)-5-(10-phenylanthracen-9-yl)phenyl]-4-(2-phenylpropan-2-yl)-8,14-dithia-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15,17,19-nonaene
• SMILES: CC(C)(C)c1cc(-c2cc(-c3cc4c5c(c3)Sc3ccc(C(C)(C)c6ccccc6)cc3B5c3ccccc3S4)cc(-c3c4ccccc4c(-c4ccccc4)c4ccccc34)c2)cc(C(C)(C)C)c1.CC(C)(C)c1cc(-c2cc3c4c(c2)Sc2cc(-n5c6ccccc6c6ccccc65)ccc2B4c2ccccc2S3)cc(-c2c3ccccc3c(-c3ccccc3)c3ccccc23)c1.CC(C)(C)c1cccc(-c2cc(-c3cc4c5c(c3)Sc3ccc(C(C)(C)c6ccccc6)cc3B5c3ccccc3S4)cc(-c3c4ccccc4c(-c4ccccc4)c4ccccc34)c2)c1
• InChI: InChI=1S/C67H57BS2.C63H49BS2.C60H42BNS2/c1-65(2,3)50-36-45(37-51(40-50)66(4,5)6)43-33-44(35-47(34-43)63-54-27-17-15-25-52(54)62(42-21-11-9-12-22-42)53-26-16-18-28-55(53)63)46-38-60-64-61(39-46)70-59-32-31-49(67(7,8)48-23-13-10-14-24-48)41-57(59)68(64)56-29-19-20-30-58(56)69-60;1-62(2,3)47-24-18-21-41(36-47)42-33-43(35-45(34-42)60-51-27-14-12-25-49(51)59(40-19-8-6-9-20-40)50-26-13-15-28-52(50)60)44-37-57-61-58(38-44)66-56-32-31-48(63(4,5)46-22-10-7-11-23-46)39-54(56)64(61)53-29-16-17-30-55(53)65-57;1-60(2,3)41-32-38(31-40(33-41)58-47-23-9-7-21-45(47)57(37-17-5-4-6-18-37)46-22-8-10-24-48(46)58)39-34-55-59-56(35-39)64-54-36-42(29-30-50(54)61(59)49-25-13-16-28-53(49)63-55)62-51-26-14-11-19-43(51)44-20-12-15-27-52(44)62/h9-41H,1-8H3;6-39H,1-5H3;4-36H,1-3H3
• InChIKey: BVUUDVDZIWEREI-UHFFFAOYSA-N
• XLogP: 47.59
• TPSA: 4.93 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 16
• Heavy Atoms: 200
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	2670.12
LogP ≤ 5	47.59
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 9-[11-[3-tert-butyl-5-(10-phenylanthracen-9-yl)phenyl]-8,14-dithia-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15,17,19-nonaen-5-yl]carbazole;11-[3-(3-tert-butylphenyl)-5-(10-phenylanthracen-9-yl)phenyl]-4-(2-phenylpropan-2-yl)-8,14-dithia-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15,17,19-nonaene;11-[3-(3,5-ditert-butylphenyl)-5-(10-phenylanthracen-9-yl)phenyl]-4-(2-phenylpropan-2-yl)-8,14-dithia-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15,17,19-nonaene?

The IUPAC name of 9-[11-[3-tert-butyl-5-(10-phenylanthracen-9-yl)phenyl]-8,14-dithia-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15,17,19-nonaen-5-yl]carbazole;11-[3-(3-tert-butylphenyl)-5-(10-phenylanthracen-9-yl)phenyl]-4-(2-phenylpropan-2-yl)-8,14-dithia-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15,17,19-nonaene;11-[3-(3,5-ditert-butylphenyl)-5-(10-phenylanthracen-9-yl)phenyl]-4-(2-phenylpropan-2-yl)-8,14-dithia-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15,17,19-nonaene (CID 157477905) is 9-[11-[3-tert-butyl-5-(10-phenylanthracen-9-yl)phenyl]-8,14-dithia-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15,17,19-nonaen-5-yl]carbazole;11-[3-(3-tert-butylphenyl)-5-(10-phenylanthracen-9-yl)phenyl]-4-(2-phenylpropan-2-yl)-8,14-dithia-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15,17,19-nonaene;11-[3-(3,5-ditert-butylphenyl)-5-(10-phenylanthracen-9-yl)phenyl]-4-(2-phenylpropan-2-yl)-8,14-dithia-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15,17,19-nonaene.

What is the SMILES notation for 9-[11-[3-tert-butyl-5-(10-phenylanthracen-9-yl)phenyl]-8,14-dithia-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15,17,19-nonaen-5-yl]carbazole;11-[3-(3-tert-butylphenyl)-5-(10-phenylanthracen-9-yl)phenyl]-4-(2-phenylpropan-2-yl)-8,14-dithia-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15,17,19-nonaene;11-[3-(3,5-ditert-butylphenyl)-5-(10-phenylanthracen-9-yl)phenyl]-4-(2-phenylpropan-2-yl)-8,14-dithia-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15,17,19-nonaene?

The canonical SMILES for 9-[11-[3-tert-butyl-5-(10-phenylanthracen-9-yl)phenyl]-8,14-dithia-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15,17,19-nonaen-5-yl]carbazole;11-[3-(3-tert-butylphenyl)-5-(10-phenylanthracen-9-yl)phenyl]-4-(2-phenylpropan-2-yl)-8,14-dithia-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15,17,19-nonaene;11-[3-(3,5-ditert-butylphenyl)-5-(10-phenylanthracen-9-yl)phenyl]-4-(2-phenylpropan-2-yl)-8,14-dithia-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15,17,19-nonaene is CC(C)(C)c1cc(-c2cc(-c3cc4c5c(c3)Sc3ccc(C(C)(C)c6ccccc6)cc3B5c3ccccc3S4)cc(-c3c4ccccc4c(-c4ccccc4)c4ccccc34)c2)cc(C(C)(C)C)c1.CC(C)(C)c1cc(-c2cc3c4c(c2)Sc2cc(-n5c6ccccc6c6ccccc65)ccc2B4c2ccccc2S3)cc(-c2c3ccccc3c(-c3ccccc3)c3ccccc23)c1.CC(C)(C)c1cccc(-c2cc(-c3cc4c5c(c3)Sc3ccc(C(C)(C)c6ccccc6)cc3B5c3ccccc3S4)cc(-c3c4ccccc4c(-c4ccccc4)c4ccccc34)c2)c1.

What is the InChIKey of 9-[11-[3-tert-butyl-5-(10-phenylanthracen-9-yl)phenyl]-8,14-dithia-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15,17,19-nonaen-5-yl]carbazole;11-[3-(3-tert-butylphenyl)-5-(10-phenylanthracen-9-yl)phenyl]-4-(2-phenylpropan-2-yl)-8,14-dithia-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15,17,19-nonaene;11-[3-(3,5-ditert-butylphenyl)-5-(10-phenylanthracen-9-yl)phenyl]-4-(2-phenylpropan-2-yl)-8,14-dithia-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15,17,19-nonaene?

The InChIKey is BVUUDVDZIWEREI-UHFFFAOYSA-N. The full InChI is InChI=1S/C67H57BS2.C63H49BS2.C60H42BNS2/c1-65(2,3)50-36-45(37-51(40-50)66(4,5)6)43-33-44(35-47(34-43)63-54-27-17-15-25-52(54)62(42-21-11-9-12-22-42)53-26-16-18-28-55(53)63)46-38-60-64-61(39-46)70-59-32-31-49(67(7,8)48-23-13-10-14-24-48)41-57(59)68(64)56-29-19-20-30-58(56)69-60;1-62(2,3)47-24-18-21-41(36-47)42-33-43(35-45(34-42)60-51-27-14-12-25-49(51)59(40-19-8-6-9-20-40)50-26-13-15-28-52(50)60)44-37-57-61-58(38-44)66-56-32-31-48(63(4,5)46-22-10-7-11-23-46)39-54(56)64(61)53-29-16-17-30-55(53)65-57;1-60(2,3)41-32-38(31-40(33-41)58-47-23-9-7-21-45(47)57(37-17-5-4-6-18-37)46-22-8-10-24-48(46)58)39-34-55-59-56(35-39)64-54-36-42(29-30-50(54)61(59)49-25-13-16-28-53(49)63-55)62-51-26-14-11-19-43(51)44-20-12-15-27-52(44)62/h9-41H,1-8H3;6-39H,1-5H3;4-36H,1-3H3.

What are the key properties of 9-[11-[3-tert-butyl-5-(10-phenylanthracen-9-yl)phenyl]-8,14-dithia-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15,17,19-nonaen-5-yl]carbazole;11-[3-(3-tert-butylphenyl)-5-(10-phenylanthracen-9-yl)phenyl]-4-(2-phenylpropan-2-yl)-8,14-dithia-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15,17,19-nonaene;11-[3-(3,5-ditert-butylphenyl)-5-(10-phenylanthracen-9-yl)phenyl]-4-(2-phenylpropan-2-yl)-8,14-dithia-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15,17,19-nonaene?

9-[11-[3-tert-butyl-5-(10-phenylanthracen-9-yl)phenyl]-8,14-dithia-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15,17,19-nonaen-5-yl]carbazole;11-[3-(3-tert-butylphenyl)-5-(10-phenylanthracen-9-yl)phenyl]-4-(2-phenylpropan-2-yl)-8,14-dithia-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15,17,19-nonaene;11-[3-(3,5-ditert-butylphenyl)-5-(10-phenylanthracen-9-yl)phenyl]-4-(2-phenylpropan-2-yl)-8,14-dithia-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15,17,19-nonaene has a molecular weight of 2670.12 g/mol, XLogP of 47.59, 16 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 9-[11-[3-tert-butyl-5-(10-phenylanthracen-9-yl)phenyl]-8,14-dithia-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15,17,19-nonaen-5-yl]carbazole;11-[3-(3-tert-butylphenyl)-5-(10-phenylanthracen-9-yl)phenyl]-4-(2-phenylpropan-2-yl)-8,14-dithia-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15,17,19-nonaene;11-[3-(3,5-ditert-butylphenyl)-5-(10-phenylanthracen-9-yl)phenyl]-4-(2-phenylpropan-2-yl)-8,14-dithia-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15,17,19-nonaene is sourced from PubChem (CID 157477905), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).