6-[9-[2-(4,6-diphenyl-1,3,5-triazinan-2-yl)pyrimidin-4-yl]-4,4a,7,8-tetrahydrocarbazol-3-yl]-1,2-dihydrocarbazol-9-amine

C43H40N8 — CID 121420357

IUPAC6-[9-[2-(4,6-diphenyl-1,3,5-triazinan-2-yl)pyrimidin-4-yl]-4,4a,7,8-tetrahydrocarbazol-3-yl]-1,2-dihydrocarbazol-9-amine
SMILESNn1c2c(c3cc(C4=CC=C5C(C4)C4=C(CCC=C4)N5c4ccnc(C5NC(c6ccccc6)NC(c6ccccc6)N5)n4)ccc31)C=CCC2
InChIInChI=1S/C43H40N8/c44-51-37-18-10-8-16-32(37)34-26-30(20-22-38(34)51)29-19-21-36-33(25-29)31-15-7-9-17-35(31)50(36)39-23-24-45-42(46-39)43-48-40(27-11-3-1-4-12-27)47-41(49-43)28-13-5-2-6-14-28/h1-8,11-16,19-24,26,33,40-41,43,47-49H,9-10,17-18,25,44H2
InChIKeyXOPHLFPRQVMGFC-UHFFFAOYSA-N
MW668.85 g/mol
LogP7.69
Rot. Bonds5

About 6-[9-[2-(4,6-diphenyl-1,3,5-triazinan-2-yl)pyrimidin-4-yl]-4,4a,7,8-tetrahydrocarbazol-3-yl]-1,2-dihydrocarbazol-9-amine

6-[9-[2-(4,6-diphenyl-1,3,5-triazinan-2-yl)pyrimidin-4-yl]-4,4a,7,8-tetrahydrocarbazol-3-yl]-1,2-dihydrocarbazol-9-amine (PubChem CID 121420357) has the molecular formula C43H40N8 and a molecular weight of 668.85 g/mol. Its IUPAC name is 6-[9-[2-(4,6-diphenyl-1,3,5-triazinan-2-yl)pyrimidin-4-yl]-4,4a,7,8-tetrahydrocarbazol-3-yl]-1,2-dihydrocarbazol-9-amine.

Molecular Properties

Compound Name6-[9-[2-(4,6-diphenyl-1,3,5-triazinan-2-yl)pyrimidin-4-yl]-4,4a,7,8-tetrahydrocarbazol-3-yl]-1,2-dihydrocarbazol-9-amine
PubChem CID121420357
Molecular FormulaC43H40N8
Molecular Weight668.85 g/mol
Exact Mass668.34
IUPAC Name6-[9-[2-(4,6-diphenyl-1,3,5-triazinan-2-yl)pyrimidin-4-yl]-4,4a,7,8-tetrahydrocarbazol-3-yl]-1,2-dihydrocarbazol-9-amine
SMILESNn1c2c(c3cc(C4=CC=C5C(C4)C4=C(CCC=C4)N5c4ccnc(C5NC(c6ccccc6)NC(c6ccccc6)N5)n4)ccc31)C=CCC2
InChIInChI=1S/C43H40N8/c44-51-37-18-10-8-16-32(37)34-26-30(20-22-38(34)51)29-19-21-36-33(25-29)31-15-7-9-17-35(31)50(36)39-23-24-45-42(46-39)43-48-40(27-11-3-1-4-12-27)47-41(49-43)28-13-5-2-6-14-28/h1-8,11-16,19-24,26,33,40-41,43,47-49H,9-10,17-18,25,44H2
InChIKeyXOPHLFPRQVMGFC-UHFFFAOYSA-N
XLogP7.69
TPSA96.06 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500668.85
LogP ≤ 57.69
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Analyze 6-[9-[2-(4,6-diphenyl-1,3,5-triazinan-2-yl)pyrimidin-4-yl]-4,4a,7,8-tetrahydrocarbazol-3-yl]-1,2-dihydrocarbazol-9-amine with MolForge

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Related Compounds

9-(3,4-dihydrodibenzothiophen-4-yl)-3-(9-phenyl-4,4a,7,8-tetrahydrocarbazol-3-yl)carbazole
CID 146564321
5-(4-phenylphenyl)-3,4-dihydrobenzo[b]carbazole
CID 144920025
9-phenyl-6-[4-(10-phenylanthracen-9-yl)cyclohexa-1,3-dien-1-yl]-1,2-dihydrocarbazole
CID 88932452
3,9-diphenyl-6-(9-phenyl-7,8-dihydrocarbazol-3-yl)carbazole
CID 144650120
3-[3-[9-(4-phenylphenyl)-7,8-dihydrocarbazol-3-yl]phenyl]phenanthro[9,10-b]pyrazine
CID 88905728
3-[2-(9-tert-butyl-7,8-dihydrocarbazol-3-yl)phenyl]phenanthro[9,10-b]pyrazine
CID 88905726
2-phenyl-5-[4-(2-phenyl-7-pyridin-4-yl-8,9-dihydroindolo[2,3-b]carbazol-5-yl)phenyl]-7-pyridin-4-ylindolo[2,3-b]carbazole
CID 170205076
3-[9-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-7,8-dihydrocarbazol-3-yl]-9-phenylcarbazole
CID 67950571
5-[6-(4-cyclohexa-2,4-dien-1-yl-6-phenyl-1,3,5-triazinan-2-yl)naphthalen-2-yl]-7-phenyl-8,9-dihydroindolo[2,3-b]carbazole
CID 145085044
5-[3-[2-(3-cyclohexa-1,5-dien-1-ylphenyl)-6-phenylpyrimidin-4-yl]phenyl]-11-(4,6-diphenyl-1,3,5-triazin-2-yl)-6,6a,9,10-tetrahydroindolo[3,2-b]carbazole
CID 170137983
9-[6-[5-[2-(1,2-dihydrocarbazol-9-yl)-4-pyridinyl]-4-phenyl-1,2,4-triazol-3-yl]-4-methyl-2-pyridinyl]carbazole
CID 70669820
7,10-dimethyl-3-[2-(9-phenyl-7,8-dihydrocarbazol-3-yl)phenyl]phenanthro[9,10-b]pyrazine
CID 88906000

Frequently Asked Questions

What is the IUPAC name of 6-[9-[2-(4,6-diphenyl-1,3,5-triazinan-2-yl)pyrimidin-4-yl]-4,4a,7,8-tetrahydrocarbazol-3-yl]-1,2-dihydrocarbazol-9-amine?
The IUPAC name of 6-[9-[2-(4,6-diphenyl-1,3,5-triazinan-2-yl)pyrimidin-4-yl]-4,4a,7,8-tetrahydrocarbazol-3-yl]-1,2-dihydrocarbazol-9-amine (CID 121420357) is 6-[9-[2-(4,6-diphenyl-1,3,5-triazinan-2-yl)pyrimidin-4-yl]-4,4a,7,8-tetrahydrocarbazol-3-yl]-1,2-dihydrocarbazol-9-amine.
What is the SMILES notation for 6-[9-[2-(4,6-diphenyl-1,3,5-triazinan-2-yl)pyrimidin-4-yl]-4,4a,7,8-tetrahydrocarbazol-3-yl]-1,2-dihydrocarbazol-9-amine?
The canonical SMILES for 6-[9-[2-(4,6-diphenyl-1,3,5-triazinan-2-yl)pyrimidin-4-yl]-4,4a,7,8-tetrahydrocarbazol-3-yl]-1,2-dihydrocarbazol-9-amine is Nn1c2c(c3cc(C4=CC=C5C(C4)C4=C(CCC=C4)N5c4ccnc(C5NC(c6ccccc6)NC(c6ccccc6)N5)n4)ccc31)C=CCC2.
What is the InChIKey of 6-[9-[2-(4,6-diphenyl-1,3,5-triazinan-2-yl)pyrimidin-4-yl]-4,4a,7,8-tetrahydrocarbazol-3-yl]-1,2-dihydrocarbazol-9-amine?
The InChIKey is XOPHLFPRQVMGFC-UHFFFAOYSA-N. The full InChI is InChI=1S/C43H40N8/c44-51-37-18-10-8-16-32(37)34-26-30(20-22-38(34)51)29-19-21-36-33(25-29)31-15-7-9-17-35(31)50(36)39-23-24-45-42(46-39)43-48-40(27-11-3-1-4-12-27)47-41(49-43)28-13-5-2-6-14-28/h1-8,11-16,19-24,26,33,40-41,43,47-49H,9-10,17-18,25,44H2.
What are the key properties of 6-[9-[2-(4,6-diphenyl-1,3,5-triazinan-2-yl)pyrimidin-4-yl]-4,4a,7,8-tetrahydrocarbazol-3-yl]-1,2-dihydrocarbazol-9-amine?
6-[9-[2-(4,6-diphenyl-1,3,5-triazinan-2-yl)pyrimidin-4-yl]-4,4a,7,8-tetrahydrocarbazol-3-yl]-1,2-dihydrocarbazol-9-amine has a molecular weight of 668.85 g/mol, XLogP of 7.69, 5 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[9-[2-(4,6-diphenyl-1,3,5-triazinan-2-yl)pyrimidin-4-yl]-4,4a,7,8-tetrahydrocarbazol-3-yl]-1,2-dihydrocarbazol-9-amine is sourced from PubChem (CID 121420357), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).