2-[3-(9-methyl-6a,9,10,12b-tetrahydrobenzo[c]phenanthren-7-yl)phenyl]-4-phenyl-3,8a-dihydroquinazoline

C39H32N2 — CID 129306568

IUPAC2-[3-(9-methyl-6a,9,10,12b-tetrahydrobenzo[c]phenanthren-7-yl)phenyl]-4-phenyl-3,8a-dihydroquinazoline
SMILESCC1CC=CC2=C1C=C(c1cccc(C3=NC4C=CC=CC4=C(c4ccccc4)N3)c1)C1C=Cc3ccccc3C21
InChIInChI=1S/C39H32N2/c1-25-11-9-19-31-34(25)24-35(32-22-21-26-12-5-6-17-30(26)37(31)32)28-15-10-16-29(23-28)39-40-36-20-8-7-18-33(36)38(41-39)27-13-3-2-4-14-27/h2-10,12-25,32,36-37H,11H2,1H3,(H,40,41)
InChIKeyYUNCSPCEIBAHNG-UHFFFAOYSA-N
MW528.70 g/mol
LogP8.66
Rot. Bonds3

About 2-[3-(9-methyl-6a,9,10,12b-tetrahydrobenzo[c]phenanthren-7-yl)phenyl]-4-phenyl-3,8a-dihydroquinazoline

2-[3-(9-methyl-6a,9,10,12b-tetrahydrobenzo[c]phenanthren-7-yl)phenyl]-4-phenyl-3,8a-dihydroquinazoline (PubChem CID 129306568) has the molecular formula C39H32N2 and a molecular weight of 528.70 g/mol. Its IUPAC name is 2-[3-(9-methyl-6a,9,10,12b-tetrahydrobenzo[c]phenanthren-7-yl)phenyl]-4-phenyl-3,8a-dihydroquinazoline.

Molecular Properties

Compound Name2-[3-(9-methyl-6a,9,10,12b-tetrahydrobenzo[c]phenanthren-7-yl)phenyl]-4-phenyl-3,8a-dihydroquinazoline
PubChem CID129306568
Molecular FormulaC39H32N2
Molecular Weight528.70 g/mol
Exact Mass528.26
IUPAC Name2-[3-(9-methyl-6a,9,10,12b-tetrahydrobenzo[c]phenanthren-7-yl)phenyl]-4-phenyl-3,8a-dihydroquinazoline
SMILESCC1CC=CC2=C1C=C(c1cccc(C3=NC4C=CC=CC4=C(c4ccccc4)N3)c1)C1C=Cc3ccccc3C21
InChIInChI=1S/C39H32N2/c1-25-11-9-19-31-34(25)24-35(32-22-21-26-12-5-6-17-30(26)37(31)32)28-15-10-16-29(23-28)39-40-36-20-8-7-18-33(36)38(41-39)27-13-3-2-4-14-27/h2-10,12-25,32,36-37H,11H2,1H3,(H,40,41)
InChIKeyYUNCSPCEIBAHNG-UHFFFAOYSA-N
XLogP8.66
TPSA24.39 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500528.70
LogP ≤ 58.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

4-[4-(9,9-diphenylxanthen-1-yl)phenyl]-2-phenyl-3,8a-dihydroquinazoline
CID 166914510
chloromethane;4-(3-phenylphenyl)-3,8a-dihydroquinazoline
CID 142290266
4-(9,9-dimethylxanthen-4-yl)-2-(3-pyridin-2-ylphenyl)-3,8a-dihydroquinazoline
CID 166908782
2-phenyl-4-spiro[fluorene-9,9'-thioxanthene]-4-yl-3,8a-dihydroquinazoline
CID 146355682
4-(9,9-diphenylxanthen-4-yl)-2-phenyl-3,8a-dihydroquinazoline
CID 166914693
5-methyl-12b,12c-dihydrobenzo[c]phenanthrene
CID 145204039
(5S,6R)-6-methyl-6,7-dihydro-5H-benzo[7]annulen-5-olate
CID 164667977
(5E,7Z,9E,11E,13Z)-15,15-dimethyl-9-phenyl-4b,14a-dihydrocyclododeca[a]indene;(11Z,13Z)-16-methyl-5-[4-(4-methylphenyl)phenyl]-8-azatricyclo[13.4.0.02,7]nonadeca-1(15),2(7),3,5,11,13,18-heptaene
CID 144810379
2-(3-methylphenyl)-4-(4-methylphenyl)-6-phenyl-1,4-dihydropyrimidine
CID 163983401
6-[4-[4-[4-(1,8-dihydro-as-indacen-4-yl)phenyl]-6-phenyl-1,4-dihydropyrimidin-2-yl]phenyl]-4a,5-dihydro-[1]benzofuro[2,3-c]quinoline
CID 155018575
(4-methylcyclobuten-1-yl)benzene
CID 173414108
6-[4-(9,9-dimethylfluoren-2-yl)-1,8a-dihydronaphthalen-1-yl]-2,4-diphenyl-1,4-dihydropyrimidine
CID 170092580

Frequently Asked Questions

What is the IUPAC name of 2-[3-(9-methyl-6a,9,10,12b-tetrahydrobenzo[c]phenanthren-7-yl)phenyl]-4-phenyl-3,8a-dihydroquinazoline?
The IUPAC name of 2-[3-(9-methyl-6a,9,10,12b-tetrahydrobenzo[c]phenanthren-7-yl)phenyl]-4-phenyl-3,8a-dihydroquinazoline (CID 129306568) is 2-[3-(9-methyl-6a,9,10,12b-tetrahydrobenzo[c]phenanthren-7-yl)phenyl]-4-phenyl-3,8a-dihydroquinazoline.
What is the SMILES notation for 2-[3-(9-methyl-6a,9,10,12b-tetrahydrobenzo[c]phenanthren-7-yl)phenyl]-4-phenyl-3,8a-dihydroquinazoline?
The canonical SMILES for 2-[3-(9-methyl-6a,9,10,12b-tetrahydrobenzo[c]phenanthren-7-yl)phenyl]-4-phenyl-3,8a-dihydroquinazoline is CC1CC=CC2=C1C=C(c1cccc(C3=NC4C=CC=CC4=C(c4ccccc4)N3)c1)C1C=Cc3ccccc3C21.
What is the InChIKey of 2-[3-(9-methyl-6a,9,10,12b-tetrahydrobenzo[c]phenanthren-7-yl)phenyl]-4-phenyl-3,8a-dihydroquinazoline?
The InChIKey is YUNCSPCEIBAHNG-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H32N2/c1-25-11-9-19-31-34(25)24-35(32-22-21-26-12-5-6-17-30(26)37(31)32)28-15-10-16-29(23-28)39-40-36-20-8-7-18-33(36)38(41-39)27-13-3-2-4-14-27/h2-10,12-25,32,36-37H,11H2,1H3,(H,40,41).
What are the key properties of 2-[3-(9-methyl-6a,9,10,12b-tetrahydrobenzo[c]phenanthren-7-yl)phenyl]-4-phenyl-3,8a-dihydroquinazoline?
2-[3-(9-methyl-6a,9,10,12b-tetrahydrobenzo[c]phenanthren-7-yl)phenyl]-4-phenyl-3,8a-dihydroquinazoline has a molecular weight of 528.70 g/mol, XLogP of 8.66, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(9-methyl-6a,9,10,12b-tetrahydrobenzo[c]phenanthren-7-yl)phenyl]-4-phenyl-3,8a-dihydroquinazoline is sourced from PubChem (CID 129306568), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).