18,18-dimethyl-9-[4-(4-phenyl-3,4-dihydroquinazolin-2-yl)phenyl]-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

C45H33N3 — CID 136934762

About 18,18-dimethyl-9-[4-(4-phenyl-3,4-dihydroquinazolin-2-yl)phenyl]-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

18,18-dimethyl-9-[4-(4-phenyl-3,4-dihydroquinazolin-2-yl)phenyl]-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 (PubChem CID 136934762) has the molecular formula C45H33N3 and a molecular weight of 615.78 g/mol. Its IUPAC name is 18,18-dimethyl-9-[4-(4-phenyl-3,4-dihydroquinazolin-2-yl)phenyl]-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.

Molecular Properties

• Compound Name: 18,18-dimethyl-9-[4-(4-phenyl-3,4-dihydroquinazolin-2-yl)phenyl]-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
• PubChem CID: 136934762
• Molecular Formula: C45H33N3
• Molecular Weight: 615.78 g/mol
• Exact Mass: 615.27
• IUPAC Name: 18,18-dimethyl-9-[4-(4-phenyl-3,4-dihydroquinazolin-2-yl)phenyl]-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
• SMILES: CC1(C)c2ccccc2-c2c1c1ccccc1c1c2c2ccccc2n1-c1ccc(C2=Nc3ccccc3C(c3ccccc3)N2)cc1
• InChI: InChI=1S/C45H33N3/c1-45(2)36-21-11-8-18-33(36)39-40-35-20-10-13-23-38(35)48(43(40)32-17-7-6-16-31(32)41(39)45)30-26-24-29(25-27-30)44-46-37-22-12-9-19-34(37)42(47-44)28-14-4-3-5-15-28/h3-27,42H,1-2H3,(H,46,47)
• InChIKey: XUOCZBIYGXZICX-UHFFFAOYSA-N
• XLogP: 11.01
• TPSA: 29.32 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 3
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	615.78
LogP ≤ 5	11.01
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

What is the IUPAC name of 18,18-dimethyl-9-[4-(4-phenyl-3,4-dihydroquinazolin-2-yl)phenyl]-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?

The IUPAC name of 18,18-dimethyl-9-[4-(4-phenyl-3,4-dihydroquinazolin-2-yl)phenyl]-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 136934762) is 18,18-dimethyl-9-[4-(4-phenyl-3,4-dihydroquinazolin-2-yl)phenyl]-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.

What is the SMILES notation for 18,18-dimethyl-9-[4-(4-phenyl-3,4-dihydroquinazolin-2-yl)phenyl]-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?

The canonical SMILES for 18,18-dimethyl-9-[4-(4-phenyl-3,4-dihydroquinazolin-2-yl)phenyl]-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 is CC1(C)c2ccccc2-c2c1c1ccccc1c1c2c2ccccc2n1-c1ccc(C2=Nc3ccccc3C(c3ccccc3)N2)cc1.

What is the InChIKey of 18,18-dimethyl-9-[4-(4-phenyl-3,4-dihydroquinazolin-2-yl)phenyl]-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?

The InChIKey is XUOCZBIYGXZICX-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H33N3/c1-45(2)36-21-11-8-18-33(36)39-40-35-20-10-13-23-38(35)48(43(40)32-17-7-6-16-31(32)41(39)45)30-26-24-29(25-27-30)44-46-37-22-12-9-19-34(37)42(47-44)28-14-4-3-5-15-28/h3-27,42H,1-2H3,(H,46,47).

What are the key properties of 18,18-dimethyl-9-[4-(4-phenyl-3,4-dihydroquinazolin-2-yl)phenyl]-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?

18,18-dimethyl-9-[4-(4-phenyl-3,4-dihydroquinazolin-2-yl)phenyl]-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 has a molecular weight of 615.78 g/mol, XLogP of 11.01, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 18,18-dimethyl-9-[4-(4-phenyl-3,4-dihydroquinazolin-2-yl)phenyl]-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 is sourced from PubChem (CID 136934762), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).