11-tert-butyl-5-(3,6-ditert-butylcarbazol-9-yl)-18-(3,5-ditert-butylphenyl)-8,14-bis(2,4-diphenyldibenzothiophen-3-yl)-8-azapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaene

C106H94N2S2 — CID 171607304

About 11-tert-butyl-5-(3,6-ditert-butylcarbazol-9-yl)-18-(3,5-ditert-butylphenyl)-8,14-bis(2,4-diphenyldibenzothiophen-3-yl)-8-azapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaene

11-tert-butyl-5-(3,6-ditert-butylcarbazol-9-yl)-18-(3,5-ditert-butylphenyl)-8,14-bis(2,4-diphenyldibenzothiophen-3-yl)-8-azapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaene (PubChem CID 171607304) has the molecular formula C106H94N2S2 and a molecular weight of 1460.07 g/mol. Its IUPAC name is 11-tert-butyl-5-(3,6-ditert-butylcarbazol-9-yl)-18-(3,5-ditert-butylphenyl)-8,14-bis(2,4-diphenyldibenzothiophen-3-yl)-8-azapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaene.

Molecular Properties

• Compound Name: 11-tert-butyl-5-(3,6-ditert-butylcarbazol-9-yl)-18-(3,5-ditert-butylphenyl)-8,14-bis(2,4-diphenyldibenzothiophen-3-yl)-8-azapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaene
• PubChem CID: 171607304
• Molecular Formula: C106H94N2S2
• Molecular Weight: 1460.07 g/mol
• Exact Mass: 1458.69
• IUPAC Name: 11-tert-butyl-5-(3,6-ditert-butylcarbazol-9-yl)-18-(3,5-ditert-butylphenyl)-8,14-bis(2,4-diphenyldibenzothiophen-3-yl)-8-azapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaene
• SMILES: CC(C)(C)c1cc(-c2ccc3c(c2)C2c4ccc(-n5c6ccc(C(C)(C)C)cc6c6cc(C(C)(C)C)ccc65)cc4N(c4c(-c5ccccc5)cc5c(sc6ccccc65)c4-c4ccccc4)c4cc(C(C)(C)C)cc(c42)C3c2c(-c3ccccc3)cc3c(sc4ccccc43)c2-c2ccccc2)cc(C(C)(C)C)c1
• InChI: InChI=1S/C106H94N2S2/c1-102(2,3)69-45-50-87-81(56-69)82-57-70(103(4,5)6)46-51-88(82)107(87)74-47-49-78-89(60-74)108(99-80(64-34-22-17-23-35-64)62-85-76-41-29-31-43-92(76)110-101(85)94(99)66-38-26-19-27-39-66)90-59-73(106(13,14)15)58-86-95(77-48-44-67(54-83(77)96(78)97(86)90)68-52-71(104(7,8)9)55-72(53-68)105(10,11)12)98-79(63-32-20-16-21-33-63)61-84-75-40-28-30-42-91(75)109-100(84)93(98)65-36-24-18-25-37-65/h16-62,95-96H,1-15H3
• InChIKey: DXLDNIISVLPGMD-UHFFFAOYSA-N
• XLogP: 30.80
• TPSA: 8.17 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 8
• Heavy Atoms: 110
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1460.07
LogP ≤ 5	30.80
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 11-tert-butyl-5-(3,6-ditert-butylcarbazol-9-yl)-18-(3,5-ditert-butylphenyl)-8,14-bis(2,4-diphenyldibenzothiophen-3-yl)-8-azapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaene?

The IUPAC name of 11-tert-butyl-5-(3,6-ditert-butylcarbazol-9-yl)-18-(3,5-ditert-butylphenyl)-8,14-bis(2,4-diphenyldibenzothiophen-3-yl)-8-azapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaene (CID 171607304) is 11-tert-butyl-5-(3,6-ditert-butylcarbazol-9-yl)-18-(3,5-ditert-butylphenyl)-8,14-bis(2,4-diphenyldibenzothiophen-3-yl)-8-azapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaene.

What is the SMILES notation for 11-tert-butyl-5-(3,6-ditert-butylcarbazol-9-yl)-18-(3,5-ditert-butylphenyl)-8,14-bis(2,4-diphenyldibenzothiophen-3-yl)-8-azapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaene?

The canonical SMILES for 11-tert-butyl-5-(3,6-ditert-butylcarbazol-9-yl)-18-(3,5-ditert-butylphenyl)-8,14-bis(2,4-diphenyldibenzothiophen-3-yl)-8-azapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaene is CC(C)(C)c1cc(-c2ccc3c(c2)C2c4ccc(-n5c6ccc(C(C)(C)C)cc6c6cc(C(C)(C)C)ccc65)cc4N(c4c(-c5ccccc5)cc5c(sc6ccccc65)c4-c4ccccc4)c4cc(C(C)(C)C)cc(c42)C3c2c(-c3ccccc3)cc3c(sc4ccccc43)c2-c2ccccc2)cc(C(C)(C)C)c1.

What is the InChIKey of 11-tert-butyl-5-(3,6-ditert-butylcarbazol-9-yl)-18-(3,5-ditert-butylphenyl)-8,14-bis(2,4-diphenyldibenzothiophen-3-yl)-8-azapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaene?

The InChIKey is DXLDNIISVLPGMD-UHFFFAOYSA-N. The full InChI is InChI=1S/C106H94N2S2/c1-102(2,3)69-45-50-87-81(56-69)82-57-70(103(4,5)6)46-51-88(82)107(87)74-47-49-78-89(60-74)108(99-80(64-34-22-17-23-35-64)62-85-76-41-29-31-43-92(76)110-101(85)94(99)66-38-26-19-27-39-66)90-59-73(106(13,14)15)58-86-95(77-48-44-67(54-83(77)96(78)97(86)90)68-52-71(104(7,8)9)55-72(53-68)105(10,11)12)98-79(63-32-20-16-21-33-63)61-84-75-40-28-30-42-91(75)109-100(84)93(98)65-36-24-18-25-37-65/h16-62,95-96H,1-15H3.

What are the key properties of 11-tert-butyl-5-(3,6-ditert-butylcarbazol-9-yl)-18-(3,5-ditert-butylphenyl)-8,14-bis(2,4-diphenyldibenzothiophen-3-yl)-8-azapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaene?

11-tert-butyl-5-(3,6-ditert-butylcarbazol-9-yl)-18-(3,5-ditert-butylphenyl)-8,14-bis(2,4-diphenyldibenzothiophen-3-yl)-8-azapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaene has a molecular weight of 1460.07 g/mol, XLogP of 30.80, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 11-tert-butyl-5-(3,6-ditert-butylcarbazol-9-yl)-18-(3,5-ditert-butylphenyl)-8,14-bis(2,4-diphenyldibenzothiophen-3-yl)-8-azapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaene is sourced from PubChem (CID 171607304), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).