2-(benzotriazol-1-yl)-11-(9-pyridin-2-ylcarbazol-2-yl)benzo[b][1]benzazepine

C37H24N6 — CID 140683745

IUPAC2-(benzotriazol-1-yl)-11-(9-pyridin-2-ylcarbazol-2-yl)benzo[b][1]benzazepine
SMILESC1=Cc2ccc(-n3nnc4ccccc43)cc2N(c2ccc3c4ccccc4n(-c4ccccn4)c3c2)c2ccccc21
InChIInChI=1S/C37H24N6/c1-4-12-32-25(9-1)16-17-26-18-19-28(43-34-14-6-3-11-31(34)39-40-43)24-35(26)41(32)27-20-21-30-29-10-2-5-13-33(29)42(36(30)23-27)37-15-7-8-22-38-37/h1-24H
InChIKeySFEBOKWKWZCVPP-UHFFFAOYSA-N
MW552.64 g/mol
LogP8.87
Rot. Bonds3

About 2-(benzotriazol-1-yl)-11-(9-pyridin-2-ylcarbazol-2-yl)benzo[b][1]benzazepine

2-(benzotriazol-1-yl)-11-(9-pyridin-2-ylcarbazol-2-yl)benzo[b][1]benzazepine (PubChem CID 140683745) has the molecular formula C37H24N6 and a molecular weight of 552.64 g/mol. Its IUPAC name is 2-(benzotriazol-1-yl)-11-(9-pyridin-2-ylcarbazol-2-yl)benzo[b][1]benzazepine.

Molecular Properties

Compound Name2-(benzotriazol-1-yl)-11-(9-pyridin-2-ylcarbazol-2-yl)benzo[b][1]benzazepine
PubChem CID140683745
Molecular FormulaC37H24N6
Molecular Weight552.64 g/mol
Exact Mass552.21
IUPAC Name2-(benzotriazol-1-yl)-11-(9-pyridin-2-ylcarbazol-2-yl)benzo[b][1]benzazepine
SMILESC1=Cc2ccc(-n3nnc4ccccc43)cc2N(c2ccc3c4ccccc4n(-c4ccccn4)c3c2)c2ccccc21
InChIInChI=1S/C37H24N6/c1-4-12-32-25(9-1)16-17-26-18-19-28(43-34-14-6-3-11-31(34)39-40-43)24-35(26)41(32)27-20-21-30-29-10-2-5-13-33(29)42(36(30)23-27)37-15-7-8-22-38-37/h1-24H
InChIKeySFEBOKWKWZCVPP-UHFFFAOYSA-N
XLogP8.87
TPSA51.77 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500552.64
LogP ≤ 58.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

2-pyridin-2-yl-11-(9-pyridin-2-ylcarbazol-2-yl)benzo[b][1]benzazepine
CID 90089781
11-(9-pyridin-2-ylcarbazol-2-yl)-2-quinolin-2-ylbenzo[b][1]benzazepine
CID 140683290
10,14-dipyridin-2-yl-10,14-diazapentacyclo[11.9.0.03,11.04,9.015,20]docosa-1,3(11),4,6,8,12,15,17,19,21-decaene
CID 129254941
2-(3H-indol-2-yl)-11-(9-pyridin-2-ylcarbazol-2-yl)benzo[b][1]benzazepine
CID 157153903
11-pyridin-2-yl-2-(2-pyridin-2-yloxycarbazol-9-yl)benzo[b][1]benzazepine
CID 157331126
11-(9-pyridin-2-ylcarbazol-2-yl)-2-(triazol-2-yl)-5,6-dihydrobenzo[b][1]benzazepine
CID 140683788
2-phenyl-9-(9-pyridin-2-ylcarbazol-2-yl)carbazole
CID 71478701
9,9-dimethyl-3-pyrazol-1-yl-10-(9-pyridin-2-ylcarbazol-2-yl)acridine
CID 118539189
11-(2H-benzimidazol-2-yl)-14-(9-pyridin-2-ylcarbazol-2-yl)-14-azatetracyclo[13.4.0.02,7.08,13]nonadeca-1(19),2,4,6,8(13),9,11,15,17-nonaene
CID 176637646
platinum(2+);9-pyridin-2-yl-2-(2-quinolin-2-ylcarbazol-9-yl)carbazole
CID 71478704
2-[3-(9-pyridin-2-ylcarbazol-2-yl)-2H-imidazo[4,5-b]pyridin-1-yl]phenol
CID 140679502
9,9-dipropyl-3-pyridin-2-yl-10-(9-pyridin-2-ylcarbazol-2-yl)acridine
CID 160772927

Frequently Asked Questions

What is the IUPAC name of 2-(benzotriazol-1-yl)-11-(9-pyridin-2-ylcarbazol-2-yl)benzo[b][1]benzazepine?
The IUPAC name of 2-(benzotriazol-1-yl)-11-(9-pyridin-2-ylcarbazol-2-yl)benzo[b][1]benzazepine (CID 140683745) is 2-(benzotriazol-1-yl)-11-(9-pyridin-2-ylcarbazol-2-yl)benzo[b][1]benzazepine.
What is the SMILES notation for 2-(benzotriazol-1-yl)-11-(9-pyridin-2-ylcarbazol-2-yl)benzo[b][1]benzazepine?
The canonical SMILES for 2-(benzotriazol-1-yl)-11-(9-pyridin-2-ylcarbazol-2-yl)benzo[b][1]benzazepine is C1=Cc2ccc(-n3nnc4ccccc43)cc2N(c2ccc3c4ccccc4n(-c4ccccn4)c3c2)c2ccccc21.
What is the InChIKey of 2-(benzotriazol-1-yl)-11-(9-pyridin-2-ylcarbazol-2-yl)benzo[b][1]benzazepine?
The InChIKey is SFEBOKWKWZCVPP-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H24N6/c1-4-12-32-25(9-1)16-17-26-18-19-28(43-34-14-6-3-11-31(34)39-40-43)24-35(26)41(32)27-20-21-30-29-10-2-5-13-33(29)42(36(30)23-27)37-15-7-8-22-38-37/h1-24H.
What are the key properties of 2-(benzotriazol-1-yl)-11-(9-pyridin-2-ylcarbazol-2-yl)benzo[b][1]benzazepine?
2-(benzotriazol-1-yl)-11-(9-pyridin-2-ylcarbazol-2-yl)benzo[b][1]benzazepine has a molecular weight of 552.64 g/mol, XLogP of 8.87, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(benzotriazol-1-yl)-11-(9-pyridin-2-ylcarbazol-2-yl)benzo[b][1]benzazepine is sourced from PubChem (CID 140683745), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).