8,8-dimethyl-22-[4-(4-phenylphenyl)quinazolin-2-yl]-22-azahexacyclo[11.10.1.02,7.09,24.015,23.016,21]tetracosa-1(24),2,4,6,9,11,13,15(23),16,18,20-undecaene

C45H31N3 — CID 134510050

IUPAC8,8-dimethyl-22-[4-(4-phenylphenyl)quinazolin-2-yl]-22-azahexacyclo[11.10.1.02,7.09,24.015,23.016,21]tetracosa-1(24),2,4,6,9,11,13,15(23),16,18,20-undecaene
SMILESCC1(C)c2ccccc2-c2c3c1cccc3cc1c3ccccc3n(-c3nc(-c4ccc(-c5ccccc5)cc4)c4ccccc4n3)c21
InChIInChI=1S/C45H31N3/c1-45(2)36-19-9-6-17-33(36)41-40-31(15-12-20-37(40)45)27-35-32-16-8-11-22-39(32)48(43(35)41)44-46-38-21-10-7-18-34(38)42(47-44)30-25-23-29(24-26-30)28-13-4-3-5-14-28/h3-27H,1-2H3
InChIKeyFMLBBTKNJUHBFO-UHFFFAOYSA-N
MW613.76 g/mol
LogP11.52
Rot. Bonds3

About 8,8-dimethyl-22-[4-(4-phenylphenyl)quinazolin-2-yl]-22-azahexacyclo[11.10.1.02,7.09,24.015,23.016,21]tetracosa-1(24),2,4,6,9,11,13,15(23),16,18,20-undecaene

8,8-dimethyl-22-[4-(4-phenylphenyl)quinazolin-2-yl]-22-azahexacyclo[11.10.1.02,7.09,24.015,23.016,21]tetracosa-1(24),2,4,6,9,11,13,15(23),16,18,20-undecaene (PubChem CID 134510050) has the molecular formula C45H31N3 and a molecular weight of 613.76 g/mol. Its IUPAC name is 8,8-dimethyl-22-[4-(4-phenylphenyl)quinazolin-2-yl]-22-azahexacyclo[11.10.1.02,7.09,24.015,23.016,21]tetracosa-1(24),2,4,6,9,11,13,15(23),16,18,20-undecaene.

Molecular Properties

Compound Name8,8-dimethyl-22-[4-(4-phenylphenyl)quinazolin-2-yl]-22-azahexacyclo[11.10.1.02,7.09,24.015,23.016,21]tetracosa-1(24),2,4,6,9,11,13,15(23),16,18,20-undecaene
PubChem CID134510050
Molecular FormulaC45H31N3
Molecular Weight613.76 g/mol
Exact Mass613.25
IUPAC Name8,8-dimethyl-22-[4-(4-phenylphenyl)quinazolin-2-yl]-22-azahexacyclo[11.10.1.02,7.09,24.015,23.016,21]tetracosa-1(24),2,4,6,9,11,13,15(23),16,18,20-undecaene
SMILESCC1(C)c2ccccc2-c2c3c1cccc3cc1c3ccccc3n(-c3nc(-c4ccc(-c5ccccc5)cc4)c4ccccc4n3)c21
InChIInChI=1S/C45H31N3/c1-45(2)36-19-9-6-17-33(36)41-40-31(15-12-20-37(40)45)27-35-32-16-8-11-22-39(32)48(43(35)41)44-46-38-21-10-7-18-34(38)42(47-44)30-25-23-29(24-26-30)28-13-4-3-5-14-28/h3-27H,1-2H3
InChIKeyFMLBBTKNJUHBFO-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 8,8-dimethyl-22-[4-(4-phenylphenyl)quinazolin-2-yl]-22-azahexacyclo[11.10.1.02,7.09,24.015,23.016,21]tetracosa-1(24),2,4,6,9,11,13,15(23),16,18,20-undecaene with MolForge

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Related Compounds

8,8-dimethyl-22-[4-(4-phenylphenyl)quinazolin-2-yl]-22-azahexacyclo[11.10.1.02,7.09,24.015,23.016,21]tetracosa-1(24),2(7),3,9,11,13,15(23),16,18,20-decaene
CID 145199062
1-[3-[3-(9,9-dimethylfluoren-4-yl)phenyl]phenyl]-3-phenyl-9-(4-phenylquinazolin-2-yl)carbazole
CID 142568512
1-[3-(9,9-dimethylfluoren-4-yl)phenyl]-6-phenyl-9-(4-phenylquinazolin-2-yl)carbazole
CID 148655486
22-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-8,8-dimethyl-22-azahexacyclo[11.10.1.02,7.09,24.015,23.016,21]tetracosa-1(24),2,4,6,9,11,13,15(23),16,18,20-undecaene
CID 134510071
8,8-dimethyl-22-[4-(4-phenylphenyl)quinazolin-2-yl]-22-azahexacyclo[11.10.1.02,7.09,24.015,23.016,21]tetracosa-1(24),2,4,6,9,11,13,15(23),16,18,20-undecaene;8,8-dimethyl-22-[4-(4-phenylphenyl)quinolin-2-yl]-22-azahexacyclo[11.10.1.02,7.09,24.015,23.016,21]tetracosa-1(24),2,4,6,9,11,13,15(23),16,18,20-undecaene;22-(4-quinolin-8-ylphenyl)-22-azahexacyclo[11.10.1.02,7.09,24.015,23.016,21]tetracosa-1(24),2,4,6,9,11,13,15(23),16,18,20-undecaene
CID 162168761
18,18-dimethyl-9-(4-phenylquinazolin-2-yl)-9-azahexacyclo[15.7.0.02,10.03,8.011,16.019,24]tetracosa-1(17),2(10),3,5,7,11,13,15,19,21,23-undecaene
CID 122464922
3-(4,6-diphenyl-1,3,5-triazin-2-yl)-21,21-dimethyl-3-azaheptacyclo[14.11.1.02,14.04,13.06,11.020,28.022,27]octacosa-1(28),2(14),4,6,8,10,12,15,17,19,22,24,26-tridecaene
CID 134510185
21,21-dimethyl-13-(4-naphthalen-2-ylquinazolin-2-yl)-13-azaheptacyclo[14.11.1.02,14.03,12.06,11.020,28.022,27]octacosa-1(28),2(14),3(12),4,6,8,10,15,17,19,22,24,26-tridecaene
CID 134510099
3-(9,9-dimethylfluoren-3-yl)-9-[4-(4-phenylphenyl)quinazolin-2-yl]carbazole
CID 142356903
22-[4-(4,6-diphenylpyrimidin-2-yl)phenyl]-8,8-dimethyl-22-azahexacyclo[11.10.1.02,7.09,24.015,23.016,21]tetracosa-1(24),2,4,6,9,11,13,15(23),16,18,20-undecaene
CID 134510065
2-[4-(9,9-dimethylfluoren-2-yl)phenyl]-9-(4-phenylquinazolin-2-yl)carbazole
CID 129312343
8,8-dimethyl-22-(4-naphthalen-2-ylphenyl)-22-azahexacyclo[11.10.1.02,7.09,24.015,23.016,21]tetracosa-1(24),2,4,6,9,11,13,15(23),16,18,20-undecaene
CID 134510009

Frequently Asked Questions

What is the IUPAC name of 8,8-dimethyl-22-[4-(4-phenylphenyl)quinazolin-2-yl]-22-azahexacyclo[11.10.1.02,7.09,24.015,23.016,21]tetracosa-1(24),2,4,6,9,11,13,15(23),16,18,20-undecaene?
The IUPAC name of 8,8-dimethyl-22-[4-(4-phenylphenyl)quinazolin-2-yl]-22-azahexacyclo[11.10.1.02,7.09,24.015,23.016,21]tetracosa-1(24),2,4,6,9,11,13,15(23),16,18,20-undecaene (CID 134510050) is 8,8-dimethyl-22-[4-(4-phenylphenyl)quinazolin-2-yl]-22-azahexacyclo[11.10.1.02,7.09,24.015,23.016,21]tetracosa-1(24),2,4,6,9,11,13,15(23),16,18,20-undecaene.
What is the SMILES notation for 8,8-dimethyl-22-[4-(4-phenylphenyl)quinazolin-2-yl]-22-azahexacyclo[11.10.1.02,7.09,24.015,23.016,21]tetracosa-1(24),2,4,6,9,11,13,15(23),16,18,20-undecaene?
The canonical SMILES for 8,8-dimethyl-22-[4-(4-phenylphenyl)quinazolin-2-yl]-22-azahexacyclo[11.10.1.02,7.09,24.015,23.016,21]tetracosa-1(24),2,4,6,9,11,13,15(23),16,18,20-undecaene is CC1(C)c2ccccc2-c2c3c1cccc3cc1c3ccccc3n(-c3nc(-c4ccc(-c5ccccc5)cc4)c4ccccc4n3)c21.
What is the InChIKey of 8,8-dimethyl-22-[4-(4-phenylphenyl)quinazolin-2-yl]-22-azahexacyclo[11.10.1.02,7.09,24.015,23.016,21]tetracosa-1(24),2,4,6,9,11,13,15(23),16,18,20-undecaene?
The InChIKey is FMLBBTKNJUHBFO-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H31N3/c1-45(2)36-19-9-6-17-33(36)41-40-31(15-12-20-37(40)45)27-35-32-16-8-11-22-39(32)48(43(35)41)44-46-38-21-10-7-18-34(38)42(47-44)30-25-23-29(24-26-30)28-13-4-3-5-14-28/h3-27H,1-2H3.
What are the key properties of 8,8-dimethyl-22-[4-(4-phenylphenyl)quinazolin-2-yl]-22-azahexacyclo[11.10.1.02,7.09,24.015,23.016,21]tetracosa-1(24),2,4,6,9,11,13,15(23),16,18,20-undecaene?
8,8-dimethyl-22-[4-(4-phenylphenyl)quinazolin-2-yl]-22-azahexacyclo[11.10.1.02,7.09,24.015,23.016,21]tetracosa-1(24),2,4,6,9,11,13,15(23),16,18,20-undecaene 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 8,8-dimethyl-22-[4-(4-phenylphenyl)quinazolin-2-yl]-22-azahexacyclo[11.10.1.02,7.09,24.015,23.016,21]tetracosa-1(24),2,4,6,9,11,13,15(23),16,18,20-undecaene is sourced from PubChem (CID 134510050), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).