12-[2-bromo-3-(3,6-ditert-butylcarbazol-9-yl)-5-[3-(trifluoromethyl)phenyl]phenyl]-12-azapentacyclo[11.8.0.02,11.03,8.015,20]henicosa-1(21),2(11),3,5,7,9,13,15,17,19-decaene

C53H42BrF3N2 — CID 164534071

IUPAC12-[2-bromo-3-(3,6-ditert-butylcarbazol-9-yl)-5-[3-(trifluoromethyl)phenyl]phenyl]-12-azapentacyclo[11.8.0.02,11.03,8.015,20]henicosa-1(21),2(11),3,5,7,9,13,15,17,19-decaene
SMILESCC(C)(C)c1ccc2c(c1)c1cc(C(C)(C)C)ccc1n2-c1cc(-c2cccc(C(F)(F)F)c2)cc(-n2c3cc4ccccc4cc3c3c4ccccc4ccc32)c1Br
InChIInChI=1S/C53H42BrF3N2/c1-51(2,3)36-19-22-43-40(29-36)41-30-37(52(4,5)6)20-23-44(41)58(43)47-27-35(32-15-11-16-38(24-32)53(55,56)57)28-48(50(47)54)59-45-21-18-31-12-9-10-17-39(31)49(45)42-25-33-13-7-8-14-34(33)26-46(42)59/h7-30H,1-6H3
InChIKeyABTQISQZLOJCLY-UHFFFAOYSA-N
MW843.83 g/mol
LogP16.23
Rot. Bonds3

About 12-[2-bromo-3-(3,6-ditert-butylcarbazol-9-yl)-5-[3-(trifluoromethyl)phenyl]phenyl]-12-azapentacyclo[11.8.0.02,11.03,8.015,20]henicosa-1(21),2(11),3,5,7,9,13,15,17,19-decaene

12-[2-bromo-3-(3,6-ditert-butylcarbazol-9-yl)-5-[3-(trifluoromethyl)phenyl]phenyl]-12-azapentacyclo[11.8.0.02,11.03,8.015,20]henicosa-1(21),2(11),3,5,7,9,13,15,17,19-decaene (PubChem CID 164534071) has the molecular formula C53H42BrF3N2 and a molecular weight of 843.83 g/mol. Its IUPAC name is 12-[2-bromo-3-(3,6-ditert-butylcarbazol-9-yl)-5-[3-(trifluoromethyl)phenyl]phenyl]-12-azapentacyclo[11.8.0.02,11.03,8.015,20]henicosa-1(21),2(11),3,5,7,9,13,15,17,19-decaene.

Molecular Properties

Compound Name12-[2-bromo-3-(3,6-ditert-butylcarbazol-9-yl)-5-[3-(trifluoromethyl)phenyl]phenyl]-12-azapentacyclo[11.8.0.02,11.03,8.015,20]henicosa-1(21),2(11),3,5,7,9,13,15,17,19-decaene
PubChem CID164534071
Molecular FormulaC53H42BrF3N2
Molecular Weight843.83 g/mol
Exact Mass842.25
IUPAC Name12-[2-bromo-3-(3,6-ditert-butylcarbazol-9-yl)-5-[3-(trifluoromethyl)phenyl]phenyl]-12-azapentacyclo[11.8.0.02,11.03,8.015,20]henicosa-1(21),2(11),3,5,7,9,13,15,17,19-decaene
SMILESCC(C)(C)c1ccc2c(c1)c1cc(C(C)(C)C)ccc1n2-c1cc(-c2cccc(C(F)(F)F)c2)cc(-n2c3cc4ccccc4cc3c3c4ccccc4ccc32)c1Br
InChIInChI=1S/C53H42BrF3N2/c1-51(2,3)36-19-22-43-40(29-36)41-30-37(52(4,5)6)20-23-44(41)58(43)47-27-35(32-15-11-16-38(24-32)53(55,56)57)28-48(50(47)54)59-45-21-18-31-12-9-10-17-39(31)49(45)42-25-33-13-7-8-14-34(33)26-46(42)59/h7-30H,1-6H3
InChIKeyABTQISQZLOJCLY-UHFFFAOYSA-N
XLogP16.23
TPSA9.86 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms59
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500843.83
LogP ≤ 516.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze 12-[2-bromo-3-(3,6-ditert-butylcarbazol-9-yl)-5-[3-(trifluoromethyl)phenyl]phenyl]-12-azapentacyclo[11.8.0.02,11.03,8.015,20]henicosa-1(21),2(11),3,5,7,9,13,15,17,19-decaene with MolForge

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Frequently Asked Questions

What is the IUPAC name of 12-[2-bromo-3-(3,6-ditert-butylcarbazol-9-yl)-5-[3-(trifluoromethyl)phenyl]phenyl]-12-azapentacyclo[11.8.0.02,11.03,8.015,20]henicosa-1(21),2(11),3,5,7,9,13,15,17,19-decaene?
The IUPAC name of 12-[2-bromo-3-(3,6-ditert-butylcarbazol-9-yl)-5-[3-(trifluoromethyl)phenyl]phenyl]-12-azapentacyclo[11.8.0.02,11.03,8.015,20]henicosa-1(21),2(11),3,5,7,9,13,15,17,19-decaene (CID 164534071) is 12-[2-bromo-3-(3,6-ditert-butylcarbazol-9-yl)-5-[3-(trifluoromethyl)phenyl]phenyl]-12-azapentacyclo[11.8.0.02,11.03,8.015,20]henicosa-1(21),2(11),3,5,7,9,13,15,17,19-decaene.
What is the SMILES notation for 12-[2-bromo-3-(3,6-ditert-butylcarbazol-9-yl)-5-[3-(trifluoromethyl)phenyl]phenyl]-12-azapentacyclo[11.8.0.02,11.03,8.015,20]henicosa-1(21),2(11),3,5,7,9,13,15,17,19-decaene?
The canonical SMILES for 12-[2-bromo-3-(3,6-ditert-butylcarbazol-9-yl)-5-[3-(trifluoromethyl)phenyl]phenyl]-12-azapentacyclo[11.8.0.02,11.03,8.015,20]henicosa-1(21),2(11),3,5,7,9,13,15,17,19-decaene is CC(C)(C)c1ccc2c(c1)c1cc(C(C)(C)C)ccc1n2-c1cc(-c2cccc(C(F)(F)F)c2)cc(-n2c3cc4ccccc4cc3c3c4ccccc4ccc32)c1Br.
What is the InChIKey of 12-[2-bromo-3-(3,6-ditert-butylcarbazol-9-yl)-5-[3-(trifluoromethyl)phenyl]phenyl]-12-azapentacyclo[11.8.0.02,11.03,8.015,20]henicosa-1(21),2(11),3,5,7,9,13,15,17,19-decaene?
The InChIKey is ABTQISQZLOJCLY-UHFFFAOYSA-N. The full InChI is InChI=1S/C53H42BrF3N2/c1-51(2,3)36-19-22-43-40(29-36)41-30-37(52(4,5)6)20-23-44(41)58(43)47-27-35(32-15-11-16-38(24-32)53(55,56)57)28-48(50(47)54)59-45-21-18-31-12-9-10-17-39(31)49(45)42-25-33-13-7-8-14-34(33)26-46(42)59/h7-30H,1-6H3.
What are the key properties of 12-[2-bromo-3-(3,6-ditert-butylcarbazol-9-yl)-5-[3-(trifluoromethyl)phenyl]phenyl]-12-azapentacyclo[11.8.0.02,11.03,8.015,20]henicosa-1(21),2(11),3,5,7,9,13,15,17,19-decaene?
12-[2-bromo-3-(3,6-ditert-butylcarbazol-9-yl)-5-[3-(trifluoromethyl)phenyl]phenyl]-12-azapentacyclo[11.8.0.02,11.03,8.015,20]henicosa-1(21),2(11),3,5,7,9,13,15,17,19-decaene has a molecular weight of 843.83 g/mol, XLogP of 16.23, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 12-[2-bromo-3-(3,6-ditert-butylcarbazol-9-yl)-5-[3-(trifluoromethyl)phenyl]phenyl]-12-azapentacyclo[11.8.0.02,11.03,8.015,20]henicosa-1(21),2(11),3,5,7,9,13,15,17,19-decaene is sourced from PubChem (CID 164534071), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).