5-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-9-(9-phenylcarbazol-3-yl)cyclohepta[b]indole

C52H33N5 — CID 144976553

IUPAC5-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-9-(9-phenylcarbazol-3-yl)cyclohepta[b]indole
SMILESC1=CC(c2ccc3c(c2)c2ccccc2n3-c2ccccc2)=Cc2c(n(-c3cccc(-c4nc(-c5ccccc5)nc(-c5ccccc5)n4)c3)c3ccccc23)C=1
InChIInChI=1S/C52H33N5/c1-4-16-35(17-5-1)50-53-51(36-18-6-2-7-19-36)55-52(54-50)39-21-14-24-41(32-39)57-47-28-13-11-25-42(47)44-33-37(20-15-29-48(44)57)38-30-31-49-45(34-38)43-26-10-12-27-46(43)56(49)40-22-8-3-9-23-40/h1-14,16-34H
InChIKeyQPYHTJJKNYDNPH-UHFFFAOYSA-N
MW727.87 g/mol
LogP12.64
Rot. Bonds6

About 5-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-9-(9-phenylcarbazol-3-yl)cyclohepta[b]indole

5-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-9-(9-phenylcarbazol-3-yl)cyclohepta[b]indole (PubChem CID 144976553) has the molecular formula C52H33N5 and a molecular weight of 727.87 g/mol. Its IUPAC name is 5-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-9-(9-phenylcarbazol-3-yl)cyclohepta[b]indole.

Molecular Properties

Compound Name5-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-9-(9-phenylcarbazol-3-yl)cyclohepta[b]indole
PubChem CID144976553
Molecular FormulaC52H33N5
Molecular Weight727.87 g/mol
Exact Mass727.27
IUPAC Name5-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-9-(9-phenylcarbazol-3-yl)cyclohepta[b]indole
SMILESC1=CC(c2ccc3c(c2)c2ccccc2n3-c2ccccc2)=Cc2c(n(-c3cccc(-c4nc(-c5ccccc5)nc(-c5ccccc5)n4)c3)c3ccccc23)C=1
InChIInChI=1S/C52H33N5/c1-4-16-35(17-5-1)50-53-51(36-18-6-2-7-19-36)55-52(54-50)39-21-14-24-41(32-39)57-47-28-13-11-25-42(47)44-33-37(20-15-29-48(44)57)38-30-31-49-45(34-38)43-26-10-12-27-46(43)56(49)40-22-8-3-9-23-40/h1-14,16-34H
InChIKeyQPYHTJJKNYDNPH-UHFFFAOYSA-N
XLogP12.64
TPSA48.53 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms57
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500727.87
LogP ≤ 512.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

3-[9-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]carbazol-3-yl]-9-phenylcarbazole;3-[9-[3-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]phenyl]carbazol-3-yl]-9-phenylcarbazole
CID 158317836
3-(3-carbazol-9-ylphenyl)-6-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-9-phenylcarbazole
CID 58943700
9-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-3-[9-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]carbazol-3-yl]carbazole
CID 58511626
3-[9-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]carbazol-3-yl]-9-(9-phenylcarbazol-3-yl)carbazole
CID 90211376
3,6-bis(9-phenylcarbazol-3-yl)-9-[3-(4-phenyl-6-pyridin-4-yl-1,3,5-triazin-2-yl)phenyl]carbazole
CID 118699027
3-(9-phenylcarbazol-3-yl)-9-[3-[4-[4-[3-(9-phenylcarbazol-3-yl)carbazol-9-yl]phenyl]-6-[3-(3-phenylphenyl)phenyl]-1,3,5-triazin-2-yl]phenyl]carbazole
CID 134236877
3-phenyl-9-[3-[4-[4-phenyl-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]phenyl]phenyl]carbazole
CID 174243912
3-carbazol-9-yl-9-[4-[4-phenyl-6-(9-phenylcarbazol-3-yl)-1,3,5-triazin-2-yl]phenyl]carbazole
CID 153459439
3-[9-[3-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]phenyl]carbazol-3-yl]-9-(9-phenylcarbazol-3-yl)carbazole;3-[9-[4-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]phenyl]carbazol-3-yl]-9-(9-phenylcarbazol-3-yl)carbazole
CID 158365808
3-[8-[9-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]carbazol-3-yl]dibenzofuran-2-yl]-9-phenylcarbazole;3-[8-[9-[3-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]phenyl]carbazol-3-yl]dibenzofuran-2-yl]-9-phenylcarbazole
CID 159222480
3-[4-[9-(4,6-diphenyl-1,3,5-triazin-2-yl)carbazol-3-yl]-6-phenyl-1,3,5-triazin-2-yl]-9-phenylcarbazole
CID 146573165
3-[9-[3-[4,6-bis(4-phenylphenyl)-1,3,5-triazin-2-yl]phenyl]carbazol-3-yl]-9-[4-[3-[4-[4-[3-[9-(4,6-diphenyl-1,3,5-triazin-2-yl)carbazol-3-yl]carbazol-9-yl]-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]phenyl]phenyl]phenyl]carbazole
CID 155257157

Frequently Asked Questions

What is the IUPAC name of 5-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-9-(9-phenylcarbazol-3-yl)cyclohepta[b]indole?
The IUPAC name of 5-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-9-(9-phenylcarbazol-3-yl)cyclohepta[b]indole (CID 144976553) is 5-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-9-(9-phenylcarbazol-3-yl)cyclohepta[b]indole.
What is the SMILES notation for 5-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-9-(9-phenylcarbazol-3-yl)cyclohepta[b]indole?
The canonical SMILES for 5-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-9-(9-phenylcarbazol-3-yl)cyclohepta[b]indole is C1=CC(c2ccc3c(c2)c2ccccc2n3-c2ccccc2)=Cc2c(n(-c3cccc(-c4nc(-c5ccccc5)nc(-c5ccccc5)n4)c3)c3ccccc23)C=1.
What is the InChIKey of 5-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-9-(9-phenylcarbazol-3-yl)cyclohepta[b]indole?
The InChIKey is QPYHTJJKNYDNPH-UHFFFAOYSA-N. The full InChI is InChI=1S/C52H33N5/c1-4-16-35(17-5-1)50-53-51(36-18-6-2-7-19-36)55-52(54-50)39-21-14-24-41(32-39)57-47-28-13-11-25-42(47)44-33-37(20-15-29-48(44)57)38-30-31-49-45(34-38)43-26-10-12-27-46(43)56(49)40-22-8-3-9-23-40/h1-14,16-34H.
What are the key properties of 5-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-9-(9-phenylcarbazol-3-yl)cyclohepta[b]indole?
5-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-9-(9-phenylcarbazol-3-yl)cyclohepta[b]indole has a molecular weight of 727.87 g/mol, XLogP of 12.64, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-9-(9-phenylcarbazol-3-yl)cyclohepta[b]indole is sourced from PubChem (CID 144976553), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).