3-(4,6-dichloro-1,3,5-triazin-2-yl)-5-phenylcyclohepta[b]indole

C22H12Cl2N4 — CID 170078998

IUPAC3-(4,6-dichloro-1,3,5-triazin-2-yl)-5-phenylcyclohepta[b]indole
SMILESClc1nc(Cl)nc(-c2ccc3c4c(n(-c5ccccc5)c3c2)C=C=CC=C4)n1
InChIInChI=1S/C22H12Cl2N4/c23-21-25-20(26-22(24)27-21)14-11-12-17-16-9-5-2-6-10-18(16)28(19(17)13-14)15-7-3-1-4-8-15/h1-5,7-13H
InChIKeyJWCOBBSLKHHSMD-UHFFFAOYSA-N
MW403.27 g/mol
LogP5.98
Rot. Bonds2

About 3-(4,6-dichloro-1,3,5-triazin-2-yl)-5-phenylcyclohepta[b]indole

3-(4,6-dichloro-1,3,5-triazin-2-yl)-5-phenylcyclohepta[b]indole (PubChem CID 170078998) has the molecular formula C22H12Cl2N4 and a molecular weight of 403.27 g/mol. Its IUPAC name is 3-(4,6-dichloro-1,3,5-triazin-2-yl)-5-phenylcyclohepta[b]indole.

Molecular Properties

Compound Name3-(4,6-dichloro-1,3,5-triazin-2-yl)-5-phenylcyclohepta[b]indole
PubChem CID170078998
Molecular FormulaC22H12Cl2N4
Molecular Weight403.27 g/mol
Exact Mass402.04
IUPAC Name3-(4,6-dichloro-1,3,5-triazin-2-yl)-5-phenylcyclohepta[b]indole
SMILESClc1nc(Cl)nc(-c2ccc3c4c(n(-c5ccccc5)c3c2)C=C=CC=C4)n1
InChIInChI=1S/C22H12Cl2N4/c23-21-25-20(26-22(24)27-21)14-11-12-17-16-9-5-2-6-10-18(16)28(19(17)13-14)15-7-3-1-4-8-15/h1-5,7-13H
InChIKeyJWCOBBSLKHHSMD-UHFFFAOYSA-N
XLogP5.98
TPSA43.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500403.27
LogP ≤ 55.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

5-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-9-(9-phenylcarbazol-3-yl)cyclohepta[b]indole
CID 144976553
2-phenyl-9-(4-phenylphenyl)-7-[4-phenyl-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]carbazole
CID 155087454
2-(2-chloro-4-phenylquinazolin-6-yl)-9-phenylcarbazole
CID 139327758
2-[4-(4-chloronaphthalen-1-yl)-6-phenyl-1,3,5-triazin-2-yl]-9-phenylcarbazole
CID 166916166
2-phenyl-9-(3-phenylphenyl)-7-[4-phenyl-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]carbazole
CID 155087458
9-phenyl-2-[4-[4-phenyl-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]phenyl]carbazole
CID 171438085
2,7-bis[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-9-(4-phenylphenyl)carbazole
CID 88878761
4-carbazol-9-yl-5-phenyl-2-(9-phenylcarbazol-2-yl)pyrimido[5,4-b]indole
CID 118232421
2-[7-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]dibenzofuran-3-yl]-9-phenylcarbazole
CID 166009472
3-[4-[4-(3-chlorophenyl)-6-phenyl-1,3,5-triazin-2-yl]phenyl]-9-phenylcarbazole;3-[4-(4-chloro-6-phenyl-1,3,5-triazin-2-yl)phenyl]-9-phenylcarbazole
CID 167546281
2-(4-dibenzofuran-2-yl-6-phenyl-1,3,5-triazin-2-yl)-9-phenylcarbazole
CID 146367342
2-(4-dibenzofuran-2-yl-6-dibenzofuran-3-yl-1,3,5-triazin-2-yl)-9-phenylcarbazole
CID 170534501

Frequently Asked Questions

What is the IUPAC name of 3-(4,6-dichloro-1,3,5-triazin-2-yl)-5-phenylcyclohepta[b]indole?
The IUPAC name of 3-(4,6-dichloro-1,3,5-triazin-2-yl)-5-phenylcyclohepta[b]indole (CID 170078998) is 3-(4,6-dichloro-1,3,5-triazin-2-yl)-5-phenylcyclohepta[b]indole.
What is the SMILES notation for 3-(4,6-dichloro-1,3,5-triazin-2-yl)-5-phenylcyclohepta[b]indole?
The canonical SMILES for 3-(4,6-dichloro-1,3,5-triazin-2-yl)-5-phenylcyclohepta[b]indole is Clc1nc(Cl)nc(-c2ccc3c4c(n(-c5ccccc5)c3c2)C=C=CC=C4)n1.
What is the InChIKey of 3-(4,6-dichloro-1,3,5-triazin-2-yl)-5-phenylcyclohepta[b]indole?
The InChIKey is JWCOBBSLKHHSMD-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H12Cl2N4/c23-21-25-20(26-22(24)27-21)14-11-12-17-16-9-5-2-6-10-18(16)28(19(17)13-14)15-7-3-1-4-8-15/h1-5,7-13H.
What are the key properties of 3-(4,6-dichloro-1,3,5-triazin-2-yl)-5-phenylcyclohepta[b]indole?
3-(4,6-dichloro-1,3,5-triazin-2-yl)-5-phenylcyclohepta[b]indole has a molecular weight of 403.27 g/mol, XLogP of 5.98, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4,6-dichloro-1,3,5-triazin-2-yl)-5-phenylcyclohepta[b]indole is sourced from PubChem (CID 170078998), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).