3-[4-[4-(2,3-dihydronaphthalen-1-yl)cyclohexa-1,3-dien-1-yl]-6,7-dihydroquinazolin-2-yl]-9-phenylcarbazole

C42H33N3 — CID 88556531

IUPAC3-[4-[4-(2,3-dihydronaphthalen-1-yl)cyclohexa-1,3-dien-1-yl]-6,7-dihydroquinazolin-2-yl]-9-phenylcarbazole
SMILESC1=C(C2=c3ccccc3=CCC2)CCC(c2nc(-c3ccc4c(c3)c3ccccc3n4-c3ccccc3)nc3c2=CCCC=3)=C1
InChIInChI=1S/C42H33N3/c1-2-13-32(14-3-1)45-39-20-9-7-16-35(39)37-27-31(25-26-40(37)45)42-43-38-19-8-6-17-36(38)41(44-42)30-23-21-29(22-24-30)34-18-10-12-28-11-4-5-15-33(28)34/h1-5,7,9,11-17,19-21,23,25-27H,6,8,10,18,22,24H2
InChIKeyFPKHSEWJURJCRR-UHFFFAOYSA-N
MW579.75 g/mol
LogP7.12
Rot. Bonds4

About 3-[4-[4-(2,3-dihydronaphthalen-1-yl)cyclohexa-1,3-dien-1-yl]-6,7-dihydroquinazolin-2-yl]-9-phenylcarbazole

3-[4-[4-(2,3-dihydronaphthalen-1-yl)cyclohexa-1,3-dien-1-yl]-6,7-dihydroquinazolin-2-yl]-9-phenylcarbazole (PubChem CID 88556531) has the molecular formula C42H33N3 and a molecular weight of 579.75 g/mol. Its IUPAC name is 3-[4-[4-(2,3-dihydronaphthalen-1-yl)cyclohexa-1,3-dien-1-yl]-6,7-dihydroquinazolin-2-yl]-9-phenylcarbazole.

Molecular Properties

Compound Name3-[4-[4-(2,3-dihydronaphthalen-1-yl)cyclohexa-1,3-dien-1-yl]-6,7-dihydroquinazolin-2-yl]-9-phenylcarbazole
PubChem CID88556531
Molecular FormulaC42H33N3
Molecular Weight579.75 g/mol
Exact Mass579.27
IUPAC Name3-[4-[4-(2,3-dihydronaphthalen-1-yl)cyclohexa-1,3-dien-1-yl]-6,7-dihydroquinazolin-2-yl]-9-phenylcarbazole
SMILESC1=C(C2=c3ccccc3=CCC2)CCC(c2nc(-c3ccc4c(c3)c3ccccc3n4-c3ccccc3)nc3c2=CCCC=3)=C1
InChIInChI=1S/C42H33N3/c1-2-13-32(14-3-1)45-39-20-9-7-16-35(39)37-27-31(25-26-40(37)45)42-43-38-19-8-6-17-36(38)41(44-42)30-23-21-29(22-24-30)34-18-10-12-28-11-4-5-15-33(28)34/h1-5,7,9,11-17,19-21,23,25-27H,6,8,10,18,22,24H2
InChIKeyFPKHSEWJURJCRR-UHFFFAOYSA-N
XLogP7.12
TPSA30.71 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500579.75
LogP ≤ 57.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

3-phenyl-2-[4-(9-phenylcarbazol-3-yl)phenyl]-6,7-dihydroquinazolin-4-one
CID 121247469
3-[4-(4-carbazol-9-ylphenyl)quinazolin-2-yl]-9-phenylcarbazole
CID 146435061
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
9-phenyl-3-[4-(9-phenyl-6,7-dihydrocarbazol-3-yl)naphthalen-1-yl]carbazole
CID 146359318
3-carbazol-9-yl-9-[4-[4-phenyl-6-(9-phenylcarbazol-3-yl)-1,3,5-triazin-2-yl]phenyl]carbazole
CID 153459439
3-(4,6-diphenyl-1,3,5-triazin-2-yl)-9-(4-phenylphenyl)carbazole
CID 70934602
3-[4-naphthalen-1-yl-6-(9-phenylcarbazol-3-yl)-1,3,5-triazin-2-yl]-9-phenylcarbazole
CID 167378833
3-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)-2-methylphenyl]-9-phenylcarbazole
CID 122224307
3-[9-[4-(5-methyl-2,6-diphenylpyrimidin-4-yl)phenyl]carbazol-3-yl]-9-phenylcarbazole
CID 155120354
3-[4-(4-carbazol-9-ylphenyl)-6-phenyl-1,3,5-triazin-2-yl]-9-(4,6-diphenyl-1,3,5-triazin-2-yl)carbazole
CID 146573156
3-(9-phenylcarbazol-3-yl)-9-[3-[4-[3-[3-(9-phenylcarbazol-3-yl)carbazol-9-yl]phenyl]quinazolin-2-yl]phenyl]carbazole
CID 121444205
9-phenyl-3-(9-phenylcarbazol-3-yl)-6-[9-[3-[2-[3-[3-[9-phenyl-6-(9-phenylcarbazol-3-yl)carbazol-3-yl]carbazol-9-yl]phenyl]quinazolin-4-yl]phenyl]carbazol-3-yl]carbazole
CID 122677106

Frequently Asked Questions

What is the IUPAC name of 3-[4-[4-(2,3-dihydronaphthalen-1-yl)cyclohexa-1,3-dien-1-yl]-6,7-dihydroquinazolin-2-yl]-9-phenylcarbazole?
The IUPAC name of 3-[4-[4-(2,3-dihydronaphthalen-1-yl)cyclohexa-1,3-dien-1-yl]-6,7-dihydroquinazolin-2-yl]-9-phenylcarbazole (CID 88556531) is 3-[4-[4-(2,3-dihydronaphthalen-1-yl)cyclohexa-1,3-dien-1-yl]-6,7-dihydroquinazolin-2-yl]-9-phenylcarbazole.
What is the SMILES notation for 3-[4-[4-(2,3-dihydronaphthalen-1-yl)cyclohexa-1,3-dien-1-yl]-6,7-dihydroquinazolin-2-yl]-9-phenylcarbazole?
The canonical SMILES for 3-[4-[4-(2,3-dihydronaphthalen-1-yl)cyclohexa-1,3-dien-1-yl]-6,7-dihydroquinazolin-2-yl]-9-phenylcarbazole is C1=C(C2=c3ccccc3=CCC2)CCC(c2nc(-c3ccc4c(c3)c3ccccc3n4-c3ccccc3)nc3c2=CCCC=3)=C1.
What is the InChIKey of 3-[4-[4-(2,3-dihydronaphthalen-1-yl)cyclohexa-1,3-dien-1-yl]-6,7-dihydroquinazolin-2-yl]-9-phenylcarbazole?
The InChIKey is FPKHSEWJURJCRR-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H33N3/c1-2-13-32(14-3-1)45-39-20-9-7-16-35(39)37-27-31(25-26-40(37)45)42-43-38-19-8-6-17-36(38)41(44-42)30-23-21-29(22-24-30)34-18-10-12-28-11-4-5-15-33(28)34/h1-5,7,9,11-17,19-21,23,25-27H,6,8,10,18,22,24H2.
What are the key properties of 3-[4-[4-(2,3-dihydronaphthalen-1-yl)cyclohexa-1,3-dien-1-yl]-6,7-dihydroquinazolin-2-yl]-9-phenylcarbazole?
3-[4-[4-(2,3-dihydronaphthalen-1-yl)cyclohexa-1,3-dien-1-yl]-6,7-dihydroquinazolin-2-yl]-9-phenylcarbazole has a molecular weight of 579.75 g/mol, XLogP of 7.12, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[4-(2,3-dihydronaphthalen-1-yl)cyclohexa-1,3-dien-1-yl]-6,7-dihydroquinazolin-2-yl]-9-phenylcarbazole is sourced from PubChem (CID 88556531), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).