11,11-dimethyl-3-[4-(4-phenylquinazolin-2-yl)phenyl]-3-azapentacyclo[10.8.0.02,10.04,9.015,20]icosa-1(12),2(10),4,6,8,13,15,17,19-nonaene

C41H29N3 — CID 160864403

IUPAC11,11-dimethyl-3-[4-(4-phenylquinazolin-2-yl)phenyl]-3-azapentacyclo[10.8.0.02,10.04,9.015,20]icosa-1(12),2(10),4,6,8,13,15,17,19-nonaene
SMILESCC1(C)c2ccc3ccccc3c2-c2c1c1ccccc1n2-c1ccc(-c2nc(-c3ccccc3)c3ccccc3n2)cc1
InChIInChI=1S/C41H29N3/c1-41(2)33-25-22-26-12-6-7-15-30(26)36(33)39-37(41)32-17-9-11-19-35(32)44(39)29-23-20-28(21-24-29)40-42-34-18-10-8-16-31(34)38(43-40)27-13-4-3-5-14-27/h3-25H,1-2H3
InChIKeySKXMFAXTEXEDEK-UHFFFAOYSA-N
MW563.70 g/mol
LogP10.37
Rot. Bonds3

About 11,11-dimethyl-3-[4-(4-phenylquinazolin-2-yl)phenyl]-3-azapentacyclo[10.8.0.02,10.04,9.015,20]icosa-1(12),2(10),4,6,8,13,15,17,19-nonaene

11,11-dimethyl-3-[4-(4-phenylquinazolin-2-yl)phenyl]-3-azapentacyclo[10.8.0.02,10.04,9.015,20]icosa-1(12),2(10),4,6,8,13,15,17,19-nonaene (PubChem CID 160864403) has the molecular formula C41H29N3 and a molecular weight of 563.70 g/mol. Its IUPAC name is 11,11-dimethyl-3-[4-(4-phenylquinazolin-2-yl)phenyl]-3-azapentacyclo[10.8.0.02,10.04,9.015,20]icosa-1(12),2(10),4,6,8,13,15,17,19-nonaene.

Molecular Properties

Compound Name11,11-dimethyl-3-[4-(4-phenylquinazolin-2-yl)phenyl]-3-azapentacyclo[10.8.0.02,10.04,9.015,20]icosa-1(12),2(10),4,6,8,13,15,17,19-nonaene
PubChem CID160864403
Molecular FormulaC41H29N3
Molecular Weight563.70 g/mol
Exact Mass563.24
IUPAC Name11,11-dimethyl-3-[4-(4-phenylquinazolin-2-yl)phenyl]-3-azapentacyclo[10.8.0.02,10.04,9.015,20]icosa-1(12),2(10),4,6,8,13,15,17,19-nonaene
SMILESCC1(C)c2ccc3ccccc3c2-c2c1c1ccccc1n2-c1ccc(-c2nc(-c3ccccc3)c3ccccc3n2)cc1
InChIInChI=1S/C41H29N3/c1-41(2)33-25-22-26-12-6-7-15-30(26)36(33)39-37(41)32-17-9-11-19-35(32)44(39)29-23-20-28(21-24-29)40-42-34-18-10-8-16-31(34)38(43-40)27-13-4-3-5-14-27/h3-25H,1-2H3
InChIKeySKXMFAXTEXEDEK-UHFFFAOYSA-N
XLogP10.37
TPSA30.71 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500563.70
LogP ≤ 510.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze 11,11-dimethyl-3-[4-(4-phenylquinazolin-2-yl)phenyl]-3-azapentacyclo[10.8.0.02,10.04,9.015,20]icosa-1(12),2(10),4,6,8,13,15,17,19-nonaene with MolForge

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Related Compounds

3-(2,4-diphenylpyrimidin-5-yl)-11,11-dimethyl-3-azapentacyclo[10.8.0.02,10.04,9.015,20]icosa-1(12),2(10),4,6,8,13,15,17,19-nonaene
CID 144609327
3-[4-[(E)-but-2-en-2-yl]phenyl]-11,11-dimethyl-3-azapentacyclo[10.8.0.02,10.04,9.015,20]icosa-1(12),2(10),4,6,8,13,15,17,19-nonaene
CID 144609127
2-phenyl-3-(2-phenylnaphthalen-1-yl)-9-[4-(4-phenylquinazolin-2-yl)phenyl]carbazole
CID 118204076
18,18-dimethyl-9-phenyl-21-[4-(4-phenylquinazolin-2-yl)phenyl]-9,21-diazaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.022,27]heptacosa-1,3,5,7,10,12,14,16,19,22,24,26-dodecaene
CID 118635654
4-[4-(11,11-dimethyl-3-azapentacyclo[10.8.0.02,10.04,9.015,20]icosa-1(12),2(10),4,6,8,13,15,17,19-nonaen-3-yl)phenyl]morpholine
CID 144609026
3-[4-[9-(4-phenylphenyl)carbazol-3-yl]phenyl]-9-[4-(4-phenylquinazolin-2-yl)phenyl]carbazole
CID 118067271
12-phenyl-22-[4-(4-phenylquinazolin-2-yl)phenyl]-12,22-diazahexacyclo[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 138533154
3-(9,9-dimethylfluoren-4-yl)-9-phenyl-6-(4-phenylquinazolin-2-yl)carbazole
CID 145327894
15,15-dimethyl-10-[4-(4-phenylquinazolin-2-yl)phenyl]-26-oxa-10-azaheptacyclo[14.11.0.02,14.03,11.04,9.019,27.020,25]heptacosa-1(16),2(14),3(11),4,6,8,12,17,19(27),20,22,24-dodecaene;10-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-15,15-dimethyl-26-oxa-10-azaheptacyclo[14.11.0.02,14.03,11.04,9.019,27.020,25]heptacosa-1(16),2(14),3(11),4,6,8,12,17,19(27),20,22,24-dodecaene
CID 159873265
12-[4-[4-[4-(3-phenylphenyl)phenyl]quinazolin-2-yl]phenyl]-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 129149629
11-naphthalen-2-yl-5-[3-(4-phenylquinazolin-2-yl)phenyl]indolo[3,2-b]carbazole;5-(3-phenylphenyl)-11-[3-(4-phenylquinazolin-2-yl)phenyl]indolo[3,2-b]carbazole;5-phenyl-11-[4-[4-(4-phenylphenyl)quinazolin-2-yl]phenyl]indolo[3,2-b]carbazole
CID 160949028
2-[9-(2,4-diphenylcyclodeca[d]pyrimidin-8-yl)carbazol-2-yl]-9-phenylcarbazole
CID 122524404

Frequently Asked Questions

What is the IUPAC name of 11,11-dimethyl-3-[4-(4-phenylquinazolin-2-yl)phenyl]-3-azapentacyclo[10.8.0.02,10.04,9.015,20]icosa-1(12),2(10),4,6,8,13,15,17,19-nonaene?
The IUPAC name of 11,11-dimethyl-3-[4-(4-phenylquinazolin-2-yl)phenyl]-3-azapentacyclo[10.8.0.02,10.04,9.015,20]icosa-1(12),2(10),4,6,8,13,15,17,19-nonaene (CID 160864403) is 11,11-dimethyl-3-[4-(4-phenylquinazolin-2-yl)phenyl]-3-azapentacyclo[10.8.0.02,10.04,9.015,20]icosa-1(12),2(10),4,6,8,13,15,17,19-nonaene.
What is the SMILES notation for 11,11-dimethyl-3-[4-(4-phenylquinazolin-2-yl)phenyl]-3-azapentacyclo[10.8.0.02,10.04,9.015,20]icosa-1(12),2(10),4,6,8,13,15,17,19-nonaene?
The canonical SMILES for 11,11-dimethyl-3-[4-(4-phenylquinazolin-2-yl)phenyl]-3-azapentacyclo[10.8.0.02,10.04,9.015,20]icosa-1(12),2(10),4,6,8,13,15,17,19-nonaene is CC1(C)c2ccc3ccccc3c2-c2c1c1ccccc1n2-c1ccc(-c2nc(-c3ccccc3)c3ccccc3n2)cc1.
What is the InChIKey of 11,11-dimethyl-3-[4-(4-phenylquinazolin-2-yl)phenyl]-3-azapentacyclo[10.8.0.02,10.04,9.015,20]icosa-1(12),2(10),4,6,8,13,15,17,19-nonaene?
The InChIKey is SKXMFAXTEXEDEK-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H29N3/c1-41(2)33-25-22-26-12-6-7-15-30(26)36(33)39-37(41)32-17-9-11-19-35(32)44(39)29-23-20-28(21-24-29)40-42-34-18-10-8-16-31(34)38(43-40)27-13-4-3-5-14-27/h3-25H,1-2H3.
What are the key properties of 11,11-dimethyl-3-[4-(4-phenylquinazolin-2-yl)phenyl]-3-azapentacyclo[10.8.0.02,10.04,9.015,20]icosa-1(12),2(10),4,6,8,13,15,17,19-nonaene?
11,11-dimethyl-3-[4-(4-phenylquinazolin-2-yl)phenyl]-3-azapentacyclo[10.8.0.02,10.04,9.015,20]icosa-1(12),2(10),4,6,8,13,15,17,19-nonaene has a molecular weight of 563.70 g/mol, XLogP of 10.37, 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-(4-phenylquinazolin-2-yl)phenyl]-3-azapentacyclo[10.8.0.02,10.04,9.015,20]icosa-1(12),2(10),4,6,8,13,15,17,19-nonaene is sourced from PubChem (CID 160864403), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).