15-bromo-3-cyclohexa-1,3-dien-1-yl-11-phenyl-3,11-diazatetracyclo[8.7.0.02,6.012,17]heptadeca-1(10),2(6),4,7,12(17),13,15-heptaene

C27H21BrN2 — CID 144631960

IUPAC15-bromo-3-cyclohexa-1,3-dien-1-yl-11-phenyl-3,11-diazatetracyclo[8.7.0.02,6.012,17]heptadeca-1(10),2(6),4,7,12(17),13,15-heptaene
SMILESBrc1ccc2c(c1)c1c(n2-c2ccccc2)CC=Cc2ccn(C3=CC=CCC3)c2-1
InChIInChI=1S/C27H21BrN2/c28-20-14-15-24-23(18-20)26-25(30(24)22-11-5-2-6-12-22)13-7-8-19-16-17-29(27(19)26)21-9-3-1-4-10-21/h1-3,5-9,11-12,14-18H,4,10,13H2
InChIKeyJNNXRRWWGXXGGA-UHFFFAOYSA-N
MW453.38 g/mol
LogP7.62
Rot. Bonds2

About 15-bromo-3-cyclohexa-1,3-dien-1-yl-11-phenyl-3,11-diazatetracyclo[8.7.0.02,6.012,17]heptadeca-1(10),2(6),4,7,12(17),13,15-heptaene

15-bromo-3-cyclohexa-1,3-dien-1-yl-11-phenyl-3,11-diazatetracyclo[8.7.0.02,6.012,17]heptadeca-1(10),2(6),4,7,12(17),13,15-heptaene (PubChem CID 144631960) has the molecular formula C27H21BrN2 and a molecular weight of 453.38 g/mol. Its IUPAC name is 15-bromo-3-cyclohexa-1,3-dien-1-yl-11-phenyl-3,11-diazatetracyclo[8.7.0.02,6.012,17]heptadeca-1(10),2(6),4,7,12(17),13,15-heptaene.

Molecular Properties

Compound Name15-bromo-3-cyclohexa-1,3-dien-1-yl-11-phenyl-3,11-diazatetracyclo[8.7.0.02,6.012,17]heptadeca-1(10),2(6),4,7,12(17),13,15-heptaene
PubChem CID144631960
Molecular FormulaC27H21BrN2
Molecular Weight453.38 g/mol
Exact Mass452.09
IUPAC Name15-bromo-3-cyclohexa-1,3-dien-1-yl-11-phenyl-3,11-diazatetracyclo[8.7.0.02,6.012,17]heptadeca-1(10),2(6),4,7,12(17),13,15-heptaene
SMILESBrc1ccc2c(c1)c1c(n2-c2ccccc2)CC=Cc2ccn(C3=CC=CCC3)c2-1
InChIInChI=1S/C27H21BrN2/c28-20-14-15-24-23(18-20)26-25(30(24)22-11-5-2-6-12-22)13-7-8-19-16-17-29(27(19)26)21-9-3-1-4-10-21/h1-3,5-9,11-12,14-18H,4,10,13H2
InChIKeyJNNXRRWWGXXGGA-UHFFFAOYSA-N
XLogP7.62
TPSA9.86 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500453.38
LogP ≤ 57.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze 15-bromo-3-cyclohexa-1,3-dien-1-yl-11-phenyl-3,11-diazatetracyclo[8.7.0.02,6.012,17]heptadeca-1(10),2(6),4,7,12(17),13,15-heptaene with MolForge

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Related Compounds

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9-(9-cyclohexa-1,3-dien-1-ylcarbazol-3-yl)-14-phenyl-9,14-diazapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaene
CID 134442711
2,7-dibromo-10-cyclohexa-1,3-dien-1-yl-5-phenyl-5a,9a-dihydroindolo[3,2-b]indole
CID 145073971
3-[9-(9-cyclohexa-1,3-dien-1-ylcarbazol-2-yl)carbazol-3-yl]-9-phenylcarbazole
CID 142364492
2-bromo-5-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-6H-cyclohepta[b]indole
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CID 89213448
CID 89213448
3,6-dibromo-9-(4-phenylcyclohexa-1,3-dien-1-yl)carbazole
CID 163886610
9-cyclohexa-1,3-dien-1-yl-N-phenyl-N-[4-[4-(N-(9-phenylcarbazol-3-yl)anilino)phenyl]phenyl]carbazol-3-amine
CID 70821591
3,6-dibromo-9-[4-(1,2-dihydrophenanthren-9-yl)phenyl]carbazole
CID 118972219
9-cyclohexa-1,3-dien-1-yl-N-phenyl-N-[4-[4-(N-(9-phenylcarbazol-3-yl)anilino)cyclohexa-1,3-dien-1-yl]cyclohexa-1,3-dien-1-yl]carbazol-3-amine
CID 89163979
2-(6-bromonaphthalen-2-yl)-1-cyclohexa-1,3-dien-1-ylbenzimidazole
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Frequently Asked Questions

What is the IUPAC name of 15-bromo-3-cyclohexa-1,3-dien-1-yl-11-phenyl-3,11-diazatetracyclo[8.7.0.02,6.012,17]heptadeca-1(10),2(6),4,7,12(17),13,15-heptaene?
The IUPAC name of 15-bromo-3-cyclohexa-1,3-dien-1-yl-11-phenyl-3,11-diazatetracyclo[8.7.0.02,6.012,17]heptadeca-1(10),2(6),4,7,12(17),13,15-heptaene (CID 144631960) is 15-bromo-3-cyclohexa-1,3-dien-1-yl-11-phenyl-3,11-diazatetracyclo[8.7.0.02,6.012,17]heptadeca-1(10),2(6),4,7,12(17),13,15-heptaene.
What is the SMILES notation for 15-bromo-3-cyclohexa-1,3-dien-1-yl-11-phenyl-3,11-diazatetracyclo[8.7.0.02,6.012,17]heptadeca-1(10),2(6),4,7,12(17),13,15-heptaene?
The canonical SMILES for 15-bromo-3-cyclohexa-1,3-dien-1-yl-11-phenyl-3,11-diazatetracyclo[8.7.0.02,6.012,17]heptadeca-1(10),2(6),4,7,12(17),13,15-heptaene is Brc1ccc2c(c1)c1c(n2-c2ccccc2)CC=Cc2ccn(C3=CC=CCC3)c2-1.
What is the InChIKey of 15-bromo-3-cyclohexa-1,3-dien-1-yl-11-phenyl-3,11-diazatetracyclo[8.7.0.02,6.012,17]heptadeca-1(10),2(6),4,7,12(17),13,15-heptaene?
The InChIKey is JNNXRRWWGXXGGA-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H21BrN2/c28-20-14-15-24-23(18-20)26-25(30(24)22-11-5-2-6-12-22)13-7-8-19-16-17-29(27(19)26)21-9-3-1-4-10-21/h1-3,5-9,11-12,14-18H,4,10,13H2.
What are the key properties of 15-bromo-3-cyclohexa-1,3-dien-1-yl-11-phenyl-3,11-diazatetracyclo[8.7.0.02,6.012,17]heptadeca-1(10),2(6),4,7,12(17),13,15-heptaene?
15-bromo-3-cyclohexa-1,3-dien-1-yl-11-phenyl-3,11-diazatetracyclo[8.7.0.02,6.012,17]heptadeca-1(10),2(6),4,7,12(17),13,15-heptaene has a molecular weight of 453.38 g/mol, XLogP of 7.62, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 15-bromo-3-cyclohexa-1,3-dien-1-yl-11-phenyl-3,11-diazatetracyclo[8.7.0.02,6.012,17]heptadeca-1(10),2(6),4,7,12(17),13,15-heptaene is sourced from PubChem (CID 144631960), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).