N-[(2E,4Z)-hepta-2,4-dien-3-yl]-N,2-diphenyl-6-[3-(5-phenyl-6H-cyclohepta[b]indol-2-yl)carbazol-9-yl]pyrimidin-4-amine

C54H43N5 — CID 144918497

IUPACN-[(2E,4Z)-hepta-2,4-dien-3-yl]-N,2-diphenyl-6-[3-(5-phenyl-6H-cyclohepta[b]indol-2-yl)carbazol-9-yl]pyrimidin-4-amine
SMILESC/C=C(\C=C/CC)N(c1ccccc1)c1cc(-n2c3ccccc3c3cc(-c4ccc5c(c4)c4c(n5-c5ccccc5)CC=CC=C4)ccc32)nc(-c2ccccc2)n1
InChIInChI=1S/C54H43N5/c1-3-5-22-41(4-2)57(42-23-12-7-13-24-42)52-37-53(56-54(55-52)38-20-10-6-11-21-38)59-49-30-19-18-28-45(49)47-36-40(32-34-51(47)59)39-31-33-50-46(35-39)44-27-16-9-17-29-48(44)58(50)43-25-14-8-15-26-43/h4-28,30-37H,3,29H2,1-2H3/b22-5-,41-4+
InChIKeyNGBMPTFOSKNFKM-ZMPFFYAWSA-N
MW761.97 g/mol
LogP13.99
Rot. Bonds9

About N-[(2E,4Z)-hepta-2,4-dien-3-yl]-N,2-diphenyl-6-[3-(5-phenyl-6H-cyclohepta[b]indol-2-yl)carbazol-9-yl]pyrimidin-4-amine

N-[(2E,4Z)-hepta-2,4-dien-3-yl]-N,2-diphenyl-6-[3-(5-phenyl-6H-cyclohepta[b]indol-2-yl)carbazol-9-yl]pyrimidin-4-amine (PubChem CID 144918497) has the molecular formula C54H43N5 and a molecular weight of 761.97 g/mol. Its IUPAC name is N-[(2E,4Z)-hepta-2,4-dien-3-yl]-N,2-diphenyl-6-[3-(5-phenyl-6H-cyclohepta[b]indol-2-yl)carbazol-9-yl]pyrimidin-4-amine.

Molecular Properties

Compound NameN-[(2E,4Z)-hepta-2,4-dien-3-yl]-N,2-diphenyl-6-[3-(5-phenyl-6H-cyclohepta[b]indol-2-yl)carbazol-9-yl]pyrimidin-4-amine
PubChem CID144918497
Molecular FormulaC54H43N5
Molecular Weight761.97 g/mol
Exact Mass761.35
IUPAC NameN-[(2E,4Z)-hepta-2,4-dien-3-yl]-N,2-diphenyl-6-[3-(5-phenyl-6H-cyclohepta[b]indol-2-yl)carbazol-9-yl]pyrimidin-4-amine
SMILESC/C=C(\C=C/CC)N(c1ccccc1)c1cc(-n2c3ccccc3c3cc(-c4ccc5c(c4)c4c(n5-c5ccccc5)CC=CC=C4)ccc32)nc(-c2ccccc2)n1
InChIInChI=1S/C54H43N5/c1-3-5-22-41(4-2)57(42-23-12-7-13-24-42)52-37-53(56-54(55-52)38-20-10-6-11-21-38)59-49-30-19-18-28-45(49)47-36-40(32-34-51(47)59)39-31-33-50-46(35-39)44-27-16-9-17-29-48(44)58(50)43-25-14-8-15-26-43/h4-28,30-37H,3,29H2,1-2H3/b22-5-,41-4+
InChIKeyNGBMPTFOSKNFKM-ZMPFFYAWSA-N
XLogP13.99
TPSA38.88 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms59
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500761.97
LogP ≤ 513.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

5-phenyl-2-(9-phenylcarbazol-3-yl)-6H-cyclohepta[b]indole
CID 123942675
2-bromo-5-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-6H-cyclohepta[b]indole
CID 144976413
3-[9-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-7,8-dihydrocarbazol-3-yl]-9-phenylcarbazole
CID 67950571
N,N-diphenyl-4-[3-[9-[4-(N-phenylanilino)phenyl]carbazol-3-yl]carbazol-9-yl]aniline;3-[9-(2,6-diphenylpyrimidin-4-yl)carbazol-3-yl]-9-phenylcarbazole
CID 161375689
6-carbazol-9-yl-N,2-diphenyl-N-(3-phenylphenyl)pyrimidin-4-amine
CID 59194555
9-[6-(3,6-diphenylcarbazol-9-yl)-2-phenylpyrimidin-4-yl]-3,6-diphenylcarbazole
CID 59330290
3-[9-(2,6-diphenylpyrimidin-4-yl)-6-phenylcarbazol-3-yl]-6-phenyl-9-(9-phenylcarbazol-3-yl)carbazole
CID 88866627
9-[6-[3,6-bis(9-phenylcarbazol-3-yl)carbazol-9-yl]-2-chloropyrimidin-4-yl]-3,6-bis(9-phenylcarbazol-3-yl)carbazole
CID 126632889
N-[4-[4-(N-cyclohexa-1,5-dien-1-ylanilino)phenyl]phenyl]-N-[(2E,4Z)-hexa-2,4-dien-3-yl]-9-(4-phenylphenyl)carbazol-3-amine
CID 143613350
3-(4-carbazol-9-yl-6-phenylpyrimidin-2-yl)-9-(2,6-diphenylpyrimidin-4-yl)carbazole
CID 146572869
4-[5-(4,6-diphenyl-1,3,5-triazin-2-yl)-11-phenylindolo[3,2-b]carbazol-2-yl]-N,N-diphenylaniline
CID 163848012
2-[9-(2,6-diphenylpyrimidin-4-yl)carbazol-3-yl]-9-(4-phenylphenyl)carbazole
CID 58511179

Frequently Asked Questions

What is the IUPAC name of N-[(2E,4Z)-hepta-2,4-dien-3-yl]-N,2-diphenyl-6-[3-(5-phenyl-6H-cyclohepta[b]indol-2-yl)carbazol-9-yl]pyrimidin-4-amine?
The IUPAC name of N-[(2E,4Z)-hepta-2,4-dien-3-yl]-N,2-diphenyl-6-[3-(5-phenyl-6H-cyclohepta[b]indol-2-yl)carbazol-9-yl]pyrimidin-4-amine (CID 144918497) is N-[(2E,4Z)-hepta-2,4-dien-3-yl]-N,2-diphenyl-6-[3-(5-phenyl-6H-cyclohepta[b]indol-2-yl)carbazol-9-yl]pyrimidin-4-amine.
What is the SMILES notation for N-[(2E,4Z)-hepta-2,4-dien-3-yl]-N,2-diphenyl-6-[3-(5-phenyl-6H-cyclohepta[b]indol-2-yl)carbazol-9-yl]pyrimidin-4-amine?
The canonical SMILES for N-[(2E,4Z)-hepta-2,4-dien-3-yl]-N,2-diphenyl-6-[3-(5-phenyl-6H-cyclohepta[b]indol-2-yl)carbazol-9-yl]pyrimidin-4-amine is C/C=C(\C=C/CC)N(c1ccccc1)c1cc(-n2c3ccccc3c3cc(-c4ccc5c(c4)c4c(n5-c5ccccc5)CC=CC=C4)ccc32)nc(-c2ccccc2)n1.
What is the InChIKey of N-[(2E,4Z)-hepta-2,4-dien-3-yl]-N,2-diphenyl-6-[3-(5-phenyl-6H-cyclohepta[b]indol-2-yl)carbazol-9-yl]pyrimidin-4-amine?
The InChIKey is NGBMPTFOSKNFKM-ZMPFFYAWSA-N. The full InChI is InChI=1S/C54H43N5/c1-3-5-22-41(4-2)57(42-23-12-7-13-24-42)52-37-53(56-54(55-52)38-20-10-6-11-21-38)59-49-30-19-18-28-45(49)47-36-40(32-34-51(47)59)39-31-33-50-46(35-39)44-27-16-9-17-29-48(44)58(50)43-25-14-8-15-26-43/h4-28,30-37H,3,29H2,1-2H3/b22-5-,41-4+.
What are the key properties of N-[(2E,4Z)-hepta-2,4-dien-3-yl]-N,2-diphenyl-6-[3-(5-phenyl-6H-cyclohepta[b]indol-2-yl)carbazol-9-yl]pyrimidin-4-amine?
N-[(2E,4Z)-hepta-2,4-dien-3-yl]-N,2-diphenyl-6-[3-(5-phenyl-6H-cyclohepta[b]indol-2-yl)carbazol-9-yl]pyrimidin-4-amine has a molecular weight of 761.97 g/mol, XLogP of 13.99, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2E,4Z)-hepta-2,4-dien-3-yl]-N,2-diphenyl-6-[3-(5-phenyl-6H-cyclohepta[b]indol-2-yl)carbazol-9-yl]pyrimidin-4-amine is sourced from PubChem (CID 144918497), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).