5-[4-(3-phenylcyclohepta-1,3,5-trien-1-yl)quinolin-2-yl]-12H-indeno[1,2-c]carbazole

C41H28N2 — CID 144588845

IUPAC5-[4-(3-phenylcyclohepta-1,3,5-trien-1-yl)quinolin-2-yl]-12H-indeno[1,2-c]carbazole
SMILESC1=CCC(c2cc(-n3c4ccccc4c4c5c(ccc43)-c3ccccc3C5)nc3ccccc23)=CC(c2ccccc2)=C1
InChIInChI=1S/C41H28N2/c1-2-12-27(13-3-1)28-14-4-5-15-29(24-28)35-26-40(42-37-20-10-8-18-33(35)37)43-38-21-11-9-19-34(38)41-36-25-30-16-6-7-17-31(30)32(36)22-23-39(41)43/h1-14,16-24,26H,15,25H2
InChIKeyXDJSZAVSCWRUFW-UHFFFAOYSA-N
MW548.69 g/mol
LogP10.33
Rot. Bonds3

About 5-[4-(3-phenylcyclohepta-1,3,5-trien-1-yl)quinolin-2-yl]-12H-indeno[1,2-c]carbazole

5-[4-(3-phenylcyclohepta-1,3,5-trien-1-yl)quinolin-2-yl]-12H-indeno[1,2-c]carbazole (PubChem CID 144588845) has the molecular formula C41H28N2 and a molecular weight of 548.69 g/mol. Its IUPAC name is 5-[4-(3-phenylcyclohepta-1,3,5-trien-1-yl)quinolin-2-yl]-12H-indeno[1,2-c]carbazole.

Molecular Properties

Compound Name5-[4-(3-phenylcyclohepta-1,3,5-trien-1-yl)quinolin-2-yl]-12H-indeno[1,2-c]carbazole
PubChem CID144588845
Molecular FormulaC41H28N2
Molecular Weight548.69 g/mol
Exact Mass548.23
IUPAC Name5-[4-(3-phenylcyclohepta-1,3,5-trien-1-yl)quinolin-2-yl]-12H-indeno[1,2-c]carbazole
SMILESC1=CCC(c2cc(-n3c4ccccc4c4c5c(ccc43)-c3ccccc3C5)nc3ccccc23)=CC(c2ccccc2)=C1
InChIInChI=1S/C41H28N2/c1-2-12-27(13-3-1)28-14-4-5-15-29(24-28)35-26-40(42-37-20-10-8-18-33(35)37)43-38-21-11-9-19-34(38)41-36-25-30-16-6-7-17-31(30)32(36)22-23-39(41)43/h1-14,16-24,26H,15,25H2
InChIKeyXDJSZAVSCWRUFW-UHFFFAOYSA-N
XLogP10.33
TPSA17.82 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500548.69
LogP ≤ 510.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

9-(4,6-diphenylpyrimidin-2-yl)-3-(9H-fluoren-1-yl)carbazole;3-(9-phenylcarbazol-3-yl)-9-[4-(4-phenylphenyl)quinolin-2-yl]carbazole;3-(9-phenylcarbazol-3-yl)-9-(4-phenylquinolin-2-yl)carbazole
CID 158745000
5-(3-bicyclo[4.2.0]octa-1(6),2,4-trienyl)-12H-indeno[1,2-c]carbazole
CID 161288735
9,14-bis(9H-fluoren-1-yl)-9,14-diazapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaene
CID 130432276
5-bromo-2-(12H-indeno[1,2-c]carbazol-5-yl)aniline
CID 144754650
9-dibenzofuran-4-yl-9-azahexacyclo[11.11.0.02,10.03,8.016,24.017,22]tetracosa-1(13),2(10),3,5,7,11,14,16(24),17,19,21-undecaene
CID 159932126
9-(1-phenyl-9H-fluoren-3-yl)-14-[3-(4-phenylphenyl)phenyl]-9,14-diazapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaene
CID 134488174
N,5-diphenyl-N-[2-[4-[2-(N-(5-phenyl-12H-indeno[1,2-c]carbazol-2-yl)anilino)propan-2-yl]phenyl]propan-2-yl]-12H-indeno[1,2-c]carbazol-2-amine
CID 156554218
5-tert-butyl-11-phenyl-12H-indeno[1,2-c]carbazole
CID 90180519
bis(2-carbazol-9-yl-5-phenyl-12H-indeno[1,2-c]carbazol-9-yl)-dimethylsilane
CID 58489573
9-[7-(9H-fluoren-2-yl)-9H-fluoren-2-yl]-14-phenyl-9,14-diazapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaene
CID 170285115
5-phenyl-12-[4-(9-phenylcarbazol-3-yl)quinolin-2-yl]indolo[3,2-c]carbazole
CID 71291270
5-(4,6-diphenyl-1,3,5-triazin-2-yl)-11-phenyl-2-[9-phenyl-6-(11-phenyl-12H-indeno[2,1-a]carbazol-8-yl)carbazol-3-yl]indolo[3,2-b]carbazole
CID 121287012

Frequently Asked Questions

What is the IUPAC name of 5-[4-(3-phenylcyclohepta-1,3,5-trien-1-yl)quinolin-2-yl]-12H-indeno[1,2-c]carbazole?
The IUPAC name of 5-[4-(3-phenylcyclohepta-1,3,5-trien-1-yl)quinolin-2-yl]-12H-indeno[1,2-c]carbazole (CID 144588845) is 5-[4-(3-phenylcyclohepta-1,3,5-trien-1-yl)quinolin-2-yl]-12H-indeno[1,2-c]carbazole.
What is the SMILES notation for 5-[4-(3-phenylcyclohepta-1,3,5-trien-1-yl)quinolin-2-yl]-12H-indeno[1,2-c]carbazole?
The canonical SMILES for 5-[4-(3-phenylcyclohepta-1,3,5-trien-1-yl)quinolin-2-yl]-12H-indeno[1,2-c]carbazole is C1=CCC(c2cc(-n3c4ccccc4c4c5c(ccc43)-c3ccccc3C5)nc3ccccc23)=CC(c2ccccc2)=C1.
What is the InChIKey of 5-[4-(3-phenylcyclohepta-1,3,5-trien-1-yl)quinolin-2-yl]-12H-indeno[1,2-c]carbazole?
The InChIKey is XDJSZAVSCWRUFW-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H28N2/c1-2-12-27(13-3-1)28-14-4-5-15-29(24-28)35-26-40(42-37-20-10-8-18-33(35)37)43-38-21-11-9-19-34(38)41-36-25-30-16-6-7-17-31(30)32(36)22-23-39(41)43/h1-14,16-24,26H,15,25H2.
What are the key properties of 5-[4-(3-phenylcyclohepta-1,3,5-trien-1-yl)quinolin-2-yl]-12H-indeno[1,2-c]carbazole?
5-[4-(3-phenylcyclohepta-1,3,5-trien-1-yl)quinolin-2-yl]-12H-indeno[1,2-c]carbazole has a molecular weight of 548.69 g/mol, XLogP of 10.33, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-(3-phenylcyclohepta-1,3,5-trien-1-yl)quinolin-2-yl]-12H-indeno[1,2-c]carbazole is sourced from PubChem (CID 144588845), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).