11,11-dimethyl-3-[4-(3-naphthalen-1-ylphenyl)quinazolin-2-yl]-3-azapentacyclo[10.8.0.02,10.04,9.013,18]icosa-1(12),2(10),4,6,8,13,15,17,19-nonaene

C45H31N3 — CID 163946204

IUPAC11,11-dimethyl-3-[4-(3-naphthalen-1-ylphenyl)quinazolin-2-yl]-3-azapentacyclo[10.8.0.02,10.04,9.013,18]icosa-1(12),2(10),4,6,8,13,15,17,19-nonaene
SMILESCC1(C)c2c(ccc3ccccc23)-c2c1c1ccccc1n2-c1nc(-c2cccc(-c3cccc4ccccc34)c2)c2ccccc2n1
InChIInChI=1S/C45H31N3/c1-45(2)40-34-19-6-4-14-29(34)25-26-37(40)43-41(45)36-21-8-10-24-39(36)48(43)44-46-38-23-9-7-20-35(38)42(47-44)31-17-11-16-30(27-31)33-22-12-15-28-13-3-5-18-32(28)33/h3-27H,1-2H3
InChIKeyRVHJQLDTWBAUCJ-UHFFFAOYSA-N
MW613.76 g/mol
LogP11.52
Rot. Bonds3

About 11,11-dimethyl-3-[4-(3-naphthalen-1-ylphenyl)quinazolin-2-yl]-3-azapentacyclo[10.8.0.02,10.04,9.013,18]icosa-1(12),2(10),4,6,8,13,15,17,19-nonaene

11,11-dimethyl-3-[4-(3-naphthalen-1-ylphenyl)quinazolin-2-yl]-3-azapentacyclo[10.8.0.02,10.04,9.013,18]icosa-1(12),2(10),4,6,8,13,15,17,19-nonaene (PubChem CID 163946204) has the molecular formula C45H31N3 and a molecular weight of 613.76 g/mol. Its IUPAC name is 11,11-dimethyl-3-[4-(3-naphthalen-1-ylphenyl)quinazolin-2-yl]-3-azapentacyclo[10.8.0.02,10.04,9.013,18]icosa-1(12),2(10),4,6,8,13,15,17,19-nonaene.

Molecular Properties

Compound Name11,11-dimethyl-3-[4-(3-naphthalen-1-ylphenyl)quinazolin-2-yl]-3-azapentacyclo[10.8.0.02,10.04,9.013,18]icosa-1(12),2(10),4,6,8,13,15,17,19-nonaene
PubChem CID163946204
Molecular FormulaC45H31N3
Molecular Weight613.76 g/mol
Exact Mass613.25
IUPAC Name11,11-dimethyl-3-[4-(3-naphthalen-1-ylphenyl)quinazolin-2-yl]-3-azapentacyclo[10.8.0.02,10.04,9.013,18]icosa-1(12),2(10),4,6,8,13,15,17,19-nonaene
SMILESCC1(C)c2c(ccc3ccccc23)-c2c1c1ccccc1n2-c1nc(-c2cccc(-c3cccc4ccccc34)c2)c2ccccc2n1
InChIInChI=1S/C45H31N3/c1-45(2)40-34-19-6-4-14-29(34)25-26-37(40)43-41(45)36-21-8-10-24-39(36)48(43)44-46-38-23-9-7-20-35(38)42(47-44)31-17-11-16-30(27-31)33-22-12-15-28-13-3-5-18-32(28)33/h3-27H,1-2H3
InChIKeyRVHJQLDTWBAUCJ-UHFFFAOYSA-N
XLogP11.52
TPSA30.71 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500613.76
LogP ≤ 511.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze 11,11-dimethyl-3-[4-(3-naphthalen-1-ylphenyl)quinazolin-2-yl]-3-azapentacyclo[10.8.0.02,10.04,9.013,18]icosa-1(12),2(10),4,6,8,13,15,17,19-nonaene with MolForge

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Related Compounds

10,10-dimethyl-5-(4-phenylquinazolin-2-yl)indeno[1,2-b]indole
CID 129194138
12,12-dimethyl-22-(4-phenylquinazolin-2-yl)-22-azahexacyclo[11.11.0.02,11.03,8.015,23.016,21]tetracosa-1(13),2(11),3,5,7,9,14,16,18,20,23-undecaene
CID 122464936
13,13-dimethyl-18-(4-phenylquinazolin-2-yl)-15-thia-18-azaheptacyclo[14.11.0.02,14.03,12.06,11.017,25.019,24]heptacosa-1(16),2(14),3(12),4,6,8,10,17(25),19,21,23,26-dodecaene
CID 118602379
13,13-dimethyl-18-(4-phenylquinazolin-2-yl)-15-oxa-18-azaheptacyclo[14.11.0.02,14.03,12.06,11.017,25.019,24]heptacosa-1(16),2(14),3(12),4,6,8,10,17(25),19,21,23,26-dodecaene
CID 118602298
9-(4-tetraphenylen-2-ylquinazolin-2-yl)carbazole
CID 177109125
5-[11-[4-(9,9-dimethylfluoren-2-yl)quinazolin-2-yl]benzo[a]carbazol-5-yl]-11-phenylbenzo[a]carbazole;5-[11-(4-naphthalen-1-ylquinazolin-2-yl)benzo[a]carbazol-5-yl]-11-phenylbenzo[a]carbazole;5-(11-phenylbenzo[a]carbazol-5-yl)-11-[4-(3-phenylphenyl)quinazolin-2-yl]benzo[a]carbazole
CID 159898026
9-[4-(4-naphthalen-1-ylphenyl)quinazolin-2-yl]-1,2,3-triphenylpyrrolo[2,3-b]carbazole
CID 118317505
12-(9,9-dimethylfluoren-2-yl)-16-(4-phenylquinazolin-2-yl)-12,16-diazahexacyclo[11.11.0.02,11.04,9.015,23.017,22]tetracosa-1(13),2,4,6,8,10,14,17,19,21,23-undecaene;16-(4-naphthalen-1-ylquinazolin-2-yl)-12-phenyl-12,16-diazahexacyclo[11.11.0.02,11.04,9.015,23.017,22]tetracosa-1(13),2,4,6,8,10,14,17,19,21,23-undecaene;16-(4-naphthalen-2-ylquinazolin-2-yl)-12-phenyl-12,16-diazahexacyclo[11.11.0.02,11.04,9.015,23.017,22]tetracosa-1(13),2,4,6,8,10,14,17,19,21,23-undecaene
CID 158538438
12,12,13,13-tetramethyl-17-(4-phenylquinazolin-2-yl)-17-azahexacyclo[12.11.0.02,11.03,8.016,24.018,23]pentacosa-1(14),2(11),3,5,7,9,15,18,20,22,24-undecaene
CID 163755346
2-[4-(9,9-dimethylfluoren-2-yl)phenyl]-9-(4-phenylquinazolin-2-yl)carbazole
CID 129312343
11,11-dimethyl-3,7-diphenyl-3-azapentacyclo[10.8.0.02,10.04,9.013,18]icosa-1(12),2(10),4(9),5,7,13,15,17,19-nonaene
CID 144609145
12-[4-[3-(4-phenylphenyl)phenyl]quinazolin-2-yl]-12-azapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene
CID 118535672

Frequently Asked Questions

What is the IUPAC name of 11,11-dimethyl-3-[4-(3-naphthalen-1-ylphenyl)quinazolin-2-yl]-3-azapentacyclo[10.8.0.02,10.04,9.013,18]icosa-1(12),2(10),4,6,8,13,15,17,19-nonaene?
The IUPAC name of 11,11-dimethyl-3-[4-(3-naphthalen-1-ylphenyl)quinazolin-2-yl]-3-azapentacyclo[10.8.0.02,10.04,9.013,18]icosa-1(12),2(10),4,6,8,13,15,17,19-nonaene (CID 163946204) is 11,11-dimethyl-3-[4-(3-naphthalen-1-ylphenyl)quinazolin-2-yl]-3-azapentacyclo[10.8.0.02,10.04,9.013,18]icosa-1(12),2(10),4,6,8,13,15,17,19-nonaene.
What is the SMILES notation for 11,11-dimethyl-3-[4-(3-naphthalen-1-ylphenyl)quinazolin-2-yl]-3-azapentacyclo[10.8.0.02,10.04,9.013,18]icosa-1(12),2(10),4,6,8,13,15,17,19-nonaene?
The canonical SMILES for 11,11-dimethyl-3-[4-(3-naphthalen-1-ylphenyl)quinazolin-2-yl]-3-azapentacyclo[10.8.0.02,10.04,9.013,18]icosa-1(12),2(10),4,6,8,13,15,17,19-nonaene is CC1(C)c2c(ccc3ccccc23)-c2c1c1ccccc1n2-c1nc(-c2cccc(-c3cccc4ccccc34)c2)c2ccccc2n1.
What is the InChIKey of 11,11-dimethyl-3-[4-(3-naphthalen-1-ylphenyl)quinazolin-2-yl]-3-azapentacyclo[10.8.0.02,10.04,9.013,18]icosa-1(12),2(10),4,6,8,13,15,17,19-nonaene?
The InChIKey is RVHJQLDTWBAUCJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H31N3/c1-45(2)40-34-19-6-4-14-29(34)25-26-37(40)43-41(45)36-21-8-10-24-39(36)48(43)44-46-38-23-9-7-20-35(38)42(47-44)31-17-11-16-30(27-31)33-22-12-15-28-13-3-5-18-32(28)33/h3-27H,1-2H3.
What are the key properties of 11,11-dimethyl-3-[4-(3-naphthalen-1-ylphenyl)quinazolin-2-yl]-3-azapentacyclo[10.8.0.02,10.04,9.013,18]icosa-1(12),2(10),4,6,8,13,15,17,19-nonaene?
11,11-dimethyl-3-[4-(3-naphthalen-1-ylphenyl)quinazolin-2-yl]-3-azapentacyclo[10.8.0.02,10.04,9.013,18]icosa-1(12),2(10),4,6,8,13,15,17,19-nonaene has a molecular weight of 613.76 g/mol, XLogP of 11.52, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 11,11-dimethyl-3-[4-(3-naphthalen-1-ylphenyl)quinazolin-2-yl]-3-azapentacyclo[10.8.0.02,10.04,9.013,18]icosa-1(12),2(10),4,6,8,13,15,17,19-nonaene is sourced from PubChem (CID 163946204), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).