18-methyl-12-[3-[4-(5-methyl-4-phenylcyclohexa-1,3-dien-1-yl)-1,2,3,4-tetrahydroquinazolin-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(21),19-nonaene

C48H41N3 — CID 118895521

About 18-methyl-12-[3-[4-(5-methyl-4-phenylcyclohexa-1,3-dien-1-yl)-1,2,3,4-tetrahydroquinazolin-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(21),19-nonaene

18-methyl-12-[3-[4-(5-methyl-4-phenylcyclohexa-1,3-dien-1-yl)-1,2,3,4-tetrahydroquinazolin-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(21),19-nonaene (PubChem CID 118895521) has the molecular formula C48H41N3 and a molecular weight of 659.88 g/mol. Its IUPAC name is 18-methyl-12-[3-[4-(5-methyl-4-phenylcyclohexa-1,3-dien-1-yl)-1,2,3,4-tetrahydroquinazolin-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(21),19-nonaene.

Molecular Properties

• Compound Name: 18-methyl-12-[3-[4-(5-methyl-4-phenylcyclohexa-1,3-dien-1-yl)-1,2,3,4-tetrahydroquinazolin-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(21),19-nonaene
• PubChem CID: 118895521
• Molecular Formula: C48H41N3
• Molecular Weight: 659.88 g/mol
• Exact Mass: 659.33
• IUPAC Name: 18-methyl-12-[3-[4-(5-methyl-4-phenylcyclohexa-1,3-dien-1-yl)-1,2,3,4-tetrahydroquinazolin-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(21),19-nonaene
• SMILES: CC1C=Cc2c(ccc3c2c2c4ccccc4ccc2n3-c2cccc(C3Nc4ccccc4C(C4=CC=C(c5ccccc5)C(C)C4)N3)c2)C1
• InChI: InChI=1S/C48H41N3/c1-30-19-23-40-34(27-30)22-26-44-46(40)45-39-16-7-6-13-33(39)21-25-43(45)51(44)37-15-10-14-36(29-37)48-49-42-18-9-8-17-41(42)47(50-48)35-20-24-38(31(2)28-35)32-11-4-3-5-12-32/h3-26,29-31,47-50H,27-28H2,1-2H3
• InChIKey: SHEIYJRLDABKPQ-UHFFFAOYSA-N
• XLogP: 11.95
• TPSA: 28.99 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 3
• Rotatable Bonds: 4
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	659.88
LogP ≤ 5	11.95
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

What is the IUPAC name of 18-methyl-12-[3-[4-(5-methyl-4-phenylcyclohexa-1,3-dien-1-yl)-1,2,3,4-tetrahydroquinazolin-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(21),19-nonaene?

The IUPAC name of 18-methyl-12-[3-[4-(5-methyl-4-phenylcyclohexa-1,3-dien-1-yl)-1,2,3,4-tetrahydroquinazolin-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(21),19-nonaene (CID 118895521) is 18-methyl-12-[3-[4-(5-methyl-4-phenylcyclohexa-1,3-dien-1-yl)-1,2,3,4-tetrahydroquinazolin-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(21),19-nonaene.

What is the SMILES notation for 18-methyl-12-[3-[4-(5-methyl-4-phenylcyclohexa-1,3-dien-1-yl)-1,2,3,4-tetrahydroquinazolin-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(21),19-nonaene?

The canonical SMILES for 18-methyl-12-[3-[4-(5-methyl-4-phenylcyclohexa-1,3-dien-1-yl)-1,2,3,4-tetrahydroquinazolin-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(21),19-nonaene is CC1C=Cc2c(ccc3c2c2c4ccccc4ccc2n3-c2cccc(C3Nc4ccccc4C(C4=CC=C(c5ccccc5)C(C)C4)N3)c2)C1.

What is the InChIKey of 18-methyl-12-[3-[4-(5-methyl-4-phenylcyclohexa-1,3-dien-1-yl)-1,2,3,4-tetrahydroquinazolin-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(21),19-nonaene?

The InChIKey is SHEIYJRLDABKPQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C48H41N3/c1-30-19-23-40-34(27-30)22-26-44-46(40)45-39-16-7-6-13-33(39)21-25-43(45)51(44)37-15-10-14-36(29-37)48-49-42-18-9-8-17-41(42)47(50-48)35-20-24-38(31(2)28-35)32-11-4-3-5-12-32/h3-26,29-31,47-50H,27-28H2,1-2H3.

What are the key properties of 18-methyl-12-[3-[4-(5-methyl-4-phenylcyclohexa-1,3-dien-1-yl)-1,2,3,4-tetrahydroquinazolin-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(21),19-nonaene?

18-methyl-12-[3-[4-(5-methyl-4-phenylcyclohexa-1,3-dien-1-yl)-1,2,3,4-tetrahydroquinazolin-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(21),19-nonaene has a molecular weight of 659.88 g/mol, XLogP of 11.95, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 18-methyl-12-[3-[4-(5-methyl-4-phenylcyclohexa-1,3-dien-1-yl)-1,2,3,4-tetrahydroquinazolin-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(21),19-nonaene is sourced from PubChem (CID 118895521), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).