15-[3-(6-bromo-9-phenylcarbazol-3-yl)phenyl]-15-azatetracyclo[10.2.1.05,14.08,13]pentadeca-1,3,5(14),6,8(13),9,11-heptaene

C38H23BrN2 — CID 126683267

IUPAC15-[3-(6-bromo-9-phenylcarbazol-3-yl)phenyl]-15-azatetracyclo[10.2.1.05,14.08,13]pentadeca-1,3,5(14),6,8(13),9,11-heptaene
SMILESBrc1ccc2c(c1)c1cc(-c3cccc(-n4c5cccc6ccc7cccc4c7c65)c3)ccc1n2-c1ccccc1
InChIInChI=1S/C38H23BrN2/c39-28-18-20-34-32(23-28)31-22-27(17-19-33(31)40(34)29-10-2-1-3-11-29)26-9-4-12-30(21-26)41-35-13-5-7-24-15-16-25-8-6-14-36(41)38(25)37(24)35/h1-23H
InChIKeyBIPCGFBHDGGUMZ-UHFFFAOYSA-N
MW587.52 g/mol
LogP10.90
Rot. Bonds3

About 15-[3-(6-bromo-9-phenylcarbazol-3-yl)phenyl]-15-azatetracyclo[10.2.1.05,14.08,13]pentadeca-1,3,5(14),6,8(13),9,11-heptaene

15-[3-(6-bromo-9-phenylcarbazol-3-yl)phenyl]-15-azatetracyclo[10.2.1.05,14.08,13]pentadeca-1,3,5(14),6,8(13),9,11-heptaene (PubChem CID 126683267) has the molecular formula C38H23BrN2 and a molecular weight of 587.52 g/mol. Its IUPAC name is 15-[3-(6-bromo-9-phenylcarbazol-3-yl)phenyl]-15-azatetracyclo[10.2.1.05,14.08,13]pentadeca-1,3,5(14),6,8(13),9,11-heptaene.

Molecular Properties

Compound Name15-[3-(6-bromo-9-phenylcarbazol-3-yl)phenyl]-15-azatetracyclo[10.2.1.05,14.08,13]pentadeca-1,3,5(14),6,8(13),9,11-heptaene
PubChem CID126683267
Molecular FormulaC38H23BrN2
Molecular Weight587.52 g/mol
Exact Mass586.10
IUPAC Name15-[3-(6-bromo-9-phenylcarbazol-3-yl)phenyl]-15-azatetracyclo[10.2.1.05,14.08,13]pentadeca-1,3,5(14),6,8(13),9,11-heptaene
SMILESBrc1ccc2c(c1)c1cc(-c3cccc(-n4c5cccc6ccc7cccc4c7c65)c3)ccc1n2-c1ccccc1
InChIInChI=1S/C38H23BrN2/c39-28-18-20-34-32(23-28)31-22-27(17-19-33(31)40(34)29-10-2-1-3-11-29)26-9-4-12-30(21-26)41-35-13-5-7-24-15-16-25-8-6-14-36(41)38(25)37(24)35/h1-23H
InChIKeyBIPCGFBHDGGUMZ-UHFFFAOYSA-N
XLogP10.90
TPSA9.86 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500587.52
LogP ≤ 510.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 15-[3-(6-bromo-9-phenylcarbazol-3-yl)phenyl]-15-azatetracyclo[10.2.1.05,14.08,13]pentadeca-1,3,5(14),6,8(13),9,11-heptaene?
The IUPAC name of 15-[3-(6-bromo-9-phenylcarbazol-3-yl)phenyl]-15-azatetracyclo[10.2.1.05,14.08,13]pentadeca-1,3,5(14),6,8(13),9,11-heptaene (CID 126683267) is 15-[3-(6-bromo-9-phenylcarbazol-3-yl)phenyl]-15-azatetracyclo[10.2.1.05,14.08,13]pentadeca-1,3,5(14),6,8(13),9,11-heptaene.
What is the SMILES notation for 15-[3-(6-bromo-9-phenylcarbazol-3-yl)phenyl]-15-azatetracyclo[10.2.1.05,14.08,13]pentadeca-1,3,5(14),6,8(13),9,11-heptaene?
The canonical SMILES for 15-[3-(6-bromo-9-phenylcarbazol-3-yl)phenyl]-15-azatetracyclo[10.2.1.05,14.08,13]pentadeca-1,3,5(14),6,8(13),9,11-heptaene is Brc1ccc2c(c1)c1cc(-c3cccc(-n4c5cccc6ccc7cccc4c7c65)c3)ccc1n2-c1ccccc1.
What is the InChIKey of 15-[3-(6-bromo-9-phenylcarbazol-3-yl)phenyl]-15-azatetracyclo[10.2.1.05,14.08,13]pentadeca-1,3,5(14),6,8(13),9,11-heptaene?
The InChIKey is BIPCGFBHDGGUMZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H23BrN2/c39-28-18-20-34-32(23-28)31-22-27(17-19-33(31)40(34)29-10-2-1-3-11-29)26-9-4-12-30(21-26)41-35-13-5-7-24-15-16-25-8-6-14-36(41)38(25)37(24)35/h1-23H.
What are the key properties of 15-[3-(6-bromo-9-phenylcarbazol-3-yl)phenyl]-15-azatetracyclo[10.2.1.05,14.08,13]pentadeca-1,3,5(14),6,8(13),9,11-heptaene?
15-[3-(6-bromo-9-phenylcarbazol-3-yl)phenyl]-15-azatetracyclo[10.2.1.05,14.08,13]pentadeca-1,3,5(14),6,8(13),9,11-heptaene has a molecular weight of 587.52 g/mol, XLogP of 10.90, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 15-[3-(6-bromo-9-phenylcarbazol-3-yl)phenyl]-15-azatetracyclo[10.2.1.05,14.08,13]pentadeca-1,3,5(14),6,8(13),9,11-heptaene is sourced from PubChem (CID 126683267), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).