1-(12-azapentacyclo[11.8.0.02,11.03,8.015,20]henicosa-1(21),2(11),3,5,7,9,13,15,17,19-decaen-12-yl)-4-[4-naphthalen-2-yl-6-(4-phenylphenyl)quinazolin-2-yl]naphthalene-2-carbonitrile

C61H36N4 — CID 139362029

About 1-(12-azapentacyclo[11.8.0.02,11.03,8.015,20]henicosa-1(21),2(11),3,5,7,9,13,15,17,19-decaen-12-yl)-4-[4-naphthalen-2-yl-6-(4-phenylphenyl)quinazolin-2-yl]naphthalene-2-carbonitrile

1-(12-azapentacyclo[11.8.0.02,11.03,8.015,20]henicosa-1(21),2(11),3,5,7,9,13,15,17,19-decaen-12-yl)-4-[4-naphthalen-2-yl-6-(4-phenylphenyl)quinazolin-2-yl]naphthalene-2-carbonitrile (PubChem CID 139362029) has the molecular formula C61H36N4 and a molecular weight of 824.99 g/mol. Its IUPAC name is 1-(12-azapentacyclo[11.8.0.02,11.03,8.015,20]henicosa-1(21),2(11),3,5,7,9,13,15,17,19-decaen-12-yl)-4-[4-naphthalen-2-yl-6-(4-phenylphenyl)quinazolin-2-yl]naphthalene-2-carbonitrile.

Molecular Properties

• Compound Name: 1-(12-azapentacyclo[11.8.0.02,11.03,8.015,20]henicosa-1(21),2(11),3,5,7,9,13,15,17,19-decaen-12-yl)-4-[4-naphthalen-2-yl-6-(4-phenylphenyl)quinazolin-2-yl]naphthalene-2-carbonitrile
• PubChem CID: 139362029
• Molecular Formula: C61H36N4
• Molecular Weight: 824.99 g/mol
• Exact Mass: 824.29
• IUPAC Name: 1-(12-azapentacyclo[11.8.0.02,11.03,8.015,20]henicosa-1(21),2(11),3,5,7,9,13,15,17,19-decaen-12-yl)-4-[4-naphthalen-2-yl-6-(4-phenylphenyl)quinazolin-2-yl]naphthalene-2-carbonitrile
• SMILES: N#Cc1cc(-c2nc(-c3ccc4ccccc4c3)c3cc(-c4ccc(-c5ccccc5)cc4)ccc3n2)c2ccccc2c1-n1c2cc3ccccc3cc2c2c3ccccc3ccc21
• InChI: InChI=1S/C61H36N4/c62-37-48-35-52(50-20-10-11-21-51(50)60(48)65-56-31-29-42-15-8-9-19-49(42)58(56)54-34-44-17-6-7-18-45(44)36-57(54)65)61-63-55-30-28-46(41-24-22-40(23-25-41)38-12-2-1-3-13-38)33-53(55)59(64-61)47-27-26-39-14-4-5-16-43(39)32-47/h1-36H
• InChIKey: ZRVFRNSJFKZXLH-UHFFFAOYSA-N
• XLogP: 15.88
• TPSA: 54.50 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 65
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	824.99
LogP ≤ 5	15.88
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 1-(12-azapentacyclo[11.8.0.02,11.03,8.015,20]henicosa-1(21),2(11),3,5,7,9,13,15,17,19-decaen-12-yl)-4-[4-naphthalen-2-yl-6-(4-phenylphenyl)quinazolin-2-yl]naphthalene-2-carbonitrile?

The IUPAC name of 1-(12-azapentacyclo[11.8.0.02,11.03,8.015,20]henicosa-1(21),2(11),3,5,7,9,13,15,17,19-decaen-12-yl)-4-[4-naphthalen-2-yl-6-(4-phenylphenyl)quinazolin-2-yl]naphthalene-2-carbonitrile (CID 139362029) is 1-(12-azapentacyclo[11.8.0.02,11.03,8.015,20]henicosa-1(21),2(11),3,5,7,9,13,15,17,19-decaen-12-yl)-4-[4-naphthalen-2-yl-6-(4-phenylphenyl)quinazolin-2-yl]naphthalene-2-carbonitrile.

What is the SMILES notation for 1-(12-azapentacyclo[11.8.0.02,11.03,8.015,20]henicosa-1(21),2(11),3,5,7,9,13,15,17,19-decaen-12-yl)-4-[4-naphthalen-2-yl-6-(4-phenylphenyl)quinazolin-2-yl]naphthalene-2-carbonitrile?

The canonical SMILES for 1-(12-azapentacyclo[11.8.0.02,11.03,8.015,20]henicosa-1(21),2(11),3,5,7,9,13,15,17,19-decaen-12-yl)-4-[4-naphthalen-2-yl-6-(4-phenylphenyl)quinazolin-2-yl]naphthalene-2-carbonitrile is N#Cc1cc(-c2nc(-c3ccc4ccccc4c3)c3cc(-c4ccc(-c5ccccc5)cc4)ccc3n2)c2ccccc2c1-n1c2cc3ccccc3cc2c2c3ccccc3ccc21.

What is the InChIKey of 1-(12-azapentacyclo[11.8.0.02,11.03,8.015,20]henicosa-1(21),2(11),3,5,7,9,13,15,17,19-decaen-12-yl)-4-[4-naphthalen-2-yl-6-(4-phenylphenyl)quinazolin-2-yl]naphthalene-2-carbonitrile?

The InChIKey is ZRVFRNSJFKZXLH-UHFFFAOYSA-N. The full InChI is InChI=1S/C61H36N4/c62-37-48-35-52(50-20-10-11-21-51(50)60(48)65-56-31-29-42-15-8-9-19-49(42)58(56)54-34-44-17-6-7-18-45(44)36-57(54)65)61-63-55-30-28-46(41-24-22-40(23-25-41)38-12-2-1-3-13-38)33-53(55)59(64-61)47-27-26-39-14-4-5-16-43(39)32-47/h1-36H.

What are the key properties of 1-(12-azapentacyclo[11.8.0.02,11.03,8.015,20]henicosa-1(21),2(11),3,5,7,9,13,15,17,19-decaen-12-yl)-4-[4-naphthalen-2-yl-6-(4-phenylphenyl)quinazolin-2-yl]naphthalene-2-carbonitrile?

1-(12-azapentacyclo[11.8.0.02,11.03,8.015,20]henicosa-1(21),2(11),3,5,7,9,13,15,17,19-decaen-12-yl)-4-[4-naphthalen-2-yl-6-(4-phenylphenyl)quinazolin-2-yl]naphthalene-2-carbonitrile has a molecular weight of 824.99 g/mol, XLogP of 15.88, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(12-azapentacyclo[11.8.0.02,11.03,8.015,20]henicosa-1(21),2(11),3,5,7,9,13,15,17,19-decaen-12-yl)-4-[4-naphthalen-2-yl-6-(4-phenylphenyl)quinazolin-2-yl]naphthalene-2-carbonitrile is sourced from PubChem (CID 139362029), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).