14,14-dimethyl-9-[4-(4-phenylphenyl)-1,2,3,4-tetrahydroquinazolin-2-yl]-9-azapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15(20),16-octaene

C41H35N3 — CID 145064314

IUPAC14,14-dimethyl-9-[4-(4-phenylphenyl)-1,2,3,4-tetrahydroquinazolin-2-yl]-9-azapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15(20),16-octaene
SMILESCC1(C)C2=C(CCC=C2)c2c1ccc1c2c2ccccc2n1C1Nc2ccccc2C(c2ccc(-c3ccccc3)cc2)N1
InChIInChI=1S/C41H35N3/c1-41(2)32-17-9-6-14-29(32)37-33(41)24-25-36-38(37)31-16-8-11-19-35(31)44(36)40-42-34-18-10-7-15-30(34)39(43-40)28-22-20-27(21-23-28)26-12-4-3-5-13-26/h3-5,7-13,15-25,39-40,42-43H,6,14H2,1-2H3
InChIKeyCKDCZFPSDJLQIK-UHFFFAOYSA-N
MW569.75 g/mol
LogP10.12
Rot. Bonds3

About 14,14-dimethyl-9-[4-(4-phenylphenyl)-1,2,3,4-tetrahydroquinazolin-2-yl]-9-azapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15(20),16-octaene

14,14-dimethyl-9-[4-(4-phenylphenyl)-1,2,3,4-tetrahydroquinazolin-2-yl]-9-azapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15(20),16-octaene (PubChem CID 145064314) has the molecular formula C41H35N3 and a molecular weight of 569.75 g/mol. Its IUPAC name is 14,14-dimethyl-9-[4-(4-phenylphenyl)-1,2,3,4-tetrahydroquinazolin-2-yl]-9-azapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15(20),16-octaene.

Molecular Properties

Compound Name14,14-dimethyl-9-[4-(4-phenylphenyl)-1,2,3,4-tetrahydroquinazolin-2-yl]-9-azapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15(20),16-octaene
PubChem CID145064314
Molecular FormulaC41H35N3
Molecular Weight569.75 g/mol
Exact Mass569.28
IUPAC Name14,14-dimethyl-9-[4-(4-phenylphenyl)-1,2,3,4-tetrahydroquinazolin-2-yl]-9-azapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15(20),16-octaene
SMILESCC1(C)C2=C(CCC=C2)c2c1ccc1c2c2ccccc2n1C1Nc2ccccc2C(c2ccc(-c3ccccc3)cc2)N1
InChIInChI=1S/C41H35N3/c1-41(2)32-17-9-6-14-29(32)37-33(41)24-25-36-38(37)31-16-8-11-19-35(31)44(36)40-42-34-18-10-7-15-30(34)39(43-40)28-22-20-27(21-23-28)26-12-4-3-5-13-26/h3-5,7-13,15-25,39-40,42-43H,6,14H2,1-2H3
InChIKeyCKDCZFPSDJLQIK-UHFFFAOYSA-N
XLogP10.12
TPSA28.99 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500569.75
LogP ≤ 510.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze 14,14-dimethyl-9-[4-(4-phenylphenyl)-1,2,3,4-tetrahydroquinazolin-2-yl]-9-azapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15(20),16-octaene with MolForge

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Frequently Asked Questions

What is the IUPAC name of 14,14-dimethyl-9-[4-(4-phenylphenyl)-1,2,3,4-tetrahydroquinazolin-2-yl]-9-azapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15(20),16-octaene?
The IUPAC name of 14,14-dimethyl-9-[4-(4-phenylphenyl)-1,2,3,4-tetrahydroquinazolin-2-yl]-9-azapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15(20),16-octaene (CID 145064314) is 14,14-dimethyl-9-[4-(4-phenylphenyl)-1,2,3,4-tetrahydroquinazolin-2-yl]-9-azapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15(20),16-octaene.
What is the SMILES notation for 14,14-dimethyl-9-[4-(4-phenylphenyl)-1,2,3,4-tetrahydroquinazolin-2-yl]-9-azapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15(20),16-octaene?
The canonical SMILES for 14,14-dimethyl-9-[4-(4-phenylphenyl)-1,2,3,4-tetrahydroquinazolin-2-yl]-9-azapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15(20),16-octaene is CC1(C)C2=C(CCC=C2)c2c1ccc1c2c2ccccc2n1C1Nc2ccccc2C(c2ccc(-c3ccccc3)cc2)N1.
What is the InChIKey of 14,14-dimethyl-9-[4-(4-phenylphenyl)-1,2,3,4-tetrahydroquinazolin-2-yl]-9-azapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15(20),16-octaene?
The InChIKey is CKDCZFPSDJLQIK-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H35N3/c1-41(2)32-17-9-6-14-29(32)37-33(41)24-25-36-38(37)31-16-8-11-19-35(31)44(36)40-42-34-18-10-7-15-30(34)39(43-40)28-22-20-27(21-23-28)26-12-4-3-5-13-26/h3-5,7-13,15-25,39-40,42-43H,6,14H2,1-2H3.
What are the key properties of 14,14-dimethyl-9-[4-(4-phenylphenyl)-1,2,3,4-tetrahydroquinazolin-2-yl]-9-azapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15(20),16-octaene?
14,14-dimethyl-9-[4-(4-phenylphenyl)-1,2,3,4-tetrahydroquinazolin-2-yl]-9-azapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15(20),16-octaene has a molecular weight of 569.75 g/mol, XLogP of 10.12, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 14,14-dimethyl-9-[4-(4-phenylphenyl)-1,2,3,4-tetrahydroquinazolin-2-yl]-9-azapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15(20),16-octaene is sourced from PubChem (CID 145064314), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).