2-(5-pentacyclo[12.8.0.02,11.03,8.015,20]docosa-1(14),2(11),3(8),4,6,9,12,15,17,19,21-undecaenyl)-4-(4-phenylphenyl)quinazoline

C42H26N2 — CID 167087581

IUPAC2-(5-pentacyclo[12.8.0.02,11.03,8.015,20]docosa-1(14),2(11),3(8),4,6,9,12,15,17,19,21-undecaenyl)-4-(4-phenylphenyl)quinazoline
SMILESc1ccc(-c2ccc(-c3nc(-c4ccc5ccc6ccc7c8ccccc8ccc7c6c5c4)nc4ccccc34)cc2)cc1
InChIInChI=1S/C42H26N2/c1-2-8-27(9-3-1)28-14-19-32(20-15-28)41-37-12-6-7-13-39(37)43-42(44-41)33-21-17-30-16-18-31-23-24-35-34-11-5-4-10-29(34)22-25-36(35)40(31)38(30)26-33/h1-26H
InChIKeySALLJGQDYREXLL-UHFFFAOYSA-N
MW558.68 g/mol
LogP11.24
Rot. Bonds3

About 2-(5-pentacyclo[12.8.0.02,11.03,8.015,20]docosa-1(14),2(11),3(8),4,6,9,12,15,17,19,21-undecaenyl)-4-(4-phenylphenyl)quinazoline

2-(5-pentacyclo[12.8.0.02,11.03,8.015,20]docosa-1(14),2(11),3(8),4,6,9,12,15,17,19,21-undecaenyl)-4-(4-phenylphenyl)quinazoline (PubChem CID 167087581) has the molecular formula C42H26N2 and a molecular weight of 558.68 g/mol. Its IUPAC name is 2-(5-pentacyclo[12.8.0.02,11.03,8.015,20]docosa-1(14),2(11),3(8),4,6,9,12,15,17,19,21-undecaenyl)-4-(4-phenylphenyl)quinazoline.

Molecular Properties

Compound Name2-(5-pentacyclo[12.8.0.02,11.03,8.015,20]docosa-1(14),2(11),3(8),4,6,9,12,15,17,19,21-undecaenyl)-4-(4-phenylphenyl)quinazoline
PubChem CID167087581
Molecular FormulaC42H26N2
Molecular Weight558.68 g/mol
Exact Mass558.21
IUPAC Name2-(5-pentacyclo[12.8.0.02,11.03,8.015,20]docosa-1(14),2(11),3(8),4,6,9,12,15,17,19,21-undecaenyl)-4-(4-phenylphenyl)quinazoline
SMILESc1ccc(-c2ccc(-c3nc(-c4ccc5ccc6ccc7c8ccccc8ccc7c6c5c4)nc4ccccc34)cc2)cc1
InChIInChI=1S/C42H26N2/c1-2-8-27(9-3-1)28-14-19-32(20-15-28)41-37-12-6-7-13-39(37)43-42(44-41)33-21-17-30-16-18-31-23-24-35-34-11-5-4-10-29(34)22-25-36(35)40(31)38(30)26-33/h1-26H
InChIKeySALLJGQDYREXLL-UHFFFAOYSA-N
XLogP11.24
TPSA25.78 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500558.68
LogP ≤ 511.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Analyze 2-(5-pentacyclo[12.8.0.02,11.03,8.015,20]docosa-1(14),2(11),3(8),4,6,9,12,15,17,19,21-undecaenyl)-4-(4-phenylphenyl)quinazoline with MolForge

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Related Compounds

2-(7-pentacyclo[12.8.0.02,11.03,8.015,20]docosa-1(14),2(11),3(8),4,6,9,12,15,17,19,21-undecaenyl)-4-(4-phenylphenyl)quinazoline
CID 167087669
2-(4-phenanthren-2-ylphenyl)-4-[4-[2-(4-phenanthren-2-ylphenyl)quinazolin-4-yl]phenyl]quinazoline
CID 163813527
2-(5-pentacyclo[12.8.0.02,11.03,8.015,20]docosa-1(14),2(11),3(8),4,6,9,12,15,17,19,21-undecaenyl)-4-phenyl-6-(3-phenylphenyl)-1,3,5-triazine
CID 167087753
2-[4-(5-pentacyclo[12.8.0.02,11.03,8.015,20]docosa-1(14),2(11),3(8),4,6,9,12,15,17,19,21-undecaenyl)phenyl]-4-phenyl-6-(3-phenylphenyl)-1,3,5-triazine
CID 167087471
2-phenanthren-1-yl-4-(4-phenylphenyl)quinazoline
CID 118487412
4-naphthalen-2-yl-7-(18-pentacyclo[12.8.0.02,11.03,8.015,20]docosa-1(14),2(11),3,5,7,9,12,15(20),16,18,21-undecaenyl)-2-phenylquinazoline
CID 167087717
6-[4-[4-(4-phenylquinazolin-2-yl)phenyl]phenyl]benzo[k]phenanthridine
CID 122665395
2-triphenylen-2-yl-4-[6-(4-triphenylen-2-ylquinazolin-2-yl)naphthalen-2-yl]quinazoline
CID 163611723
2-benzo[c]phenanthren-2-yl-4-phenyl-6-(4-phenylphenyl)-1,3,5-triazine
CID 157427505
2-(9,10-dinaphthalen-2-ylanthracen-2-yl)-4-phenylquinazoline
CID 152898383
22-[4-[2-(3-phenylphenyl)quinazolin-4-yl]phenyl]-21-azapentacyclo[12.8.0.02,7.08,13.015,20]docosa-1(14),2,4,6,8,10,12,15,17,19,21-undecaene
CID 121475063
6-[4-[4-(3-phenylphenyl)quinazolin-2-yl]phenyl]benzo[k]phenanthridine
CID 122665219

Frequently Asked Questions

What is the IUPAC name of 2-(5-pentacyclo[12.8.0.02,11.03,8.015,20]docosa-1(14),2(11),3(8),4,6,9,12,15,17,19,21-undecaenyl)-4-(4-phenylphenyl)quinazoline?
The IUPAC name of 2-(5-pentacyclo[12.8.0.02,11.03,8.015,20]docosa-1(14),2(11),3(8),4,6,9,12,15,17,19,21-undecaenyl)-4-(4-phenylphenyl)quinazoline (CID 167087581) is 2-(5-pentacyclo[12.8.0.02,11.03,8.015,20]docosa-1(14),2(11),3(8),4,6,9,12,15,17,19,21-undecaenyl)-4-(4-phenylphenyl)quinazoline.
What is the SMILES notation for 2-(5-pentacyclo[12.8.0.02,11.03,8.015,20]docosa-1(14),2(11),3(8),4,6,9,12,15,17,19,21-undecaenyl)-4-(4-phenylphenyl)quinazoline?
The canonical SMILES for 2-(5-pentacyclo[12.8.0.02,11.03,8.015,20]docosa-1(14),2(11),3(8),4,6,9,12,15,17,19,21-undecaenyl)-4-(4-phenylphenyl)quinazoline is c1ccc(-c2ccc(-c3nc(-c4ccc5ccc6ccc7c8ccccc8ccc7c6c5c4)nc4ccccc34)cc2)cc1.
What is the InChIKey of 2-(5-pentacyclo[12.8.0.02,11.03,8.015,20]docosa-1(14),2(11),3(8),4,6,9,12,15,17,19,21-undecaenyl)-4-(4-phenylphenyl)quinazoline?
The InChIKey is SALLJGQDYREXLL-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H26N2/c1-2-8-27(9-3-1)28-14-19-32(20-15-28)41-37-12-6-7-13-39(37)43-42(44-41)33-21-17-30-16-18-31-23-24-35-34-11-5-4-10-29(34)22-25-36(35)40(31)38(30)26-33/h1-26H.
What are the key properties of 2-(5-pentacyclo[12.8.0.02,11.03,8.015,20]docosa-1(14),2(11),3(8),4,6,9,12,15,17,19,21-undecaenyl)-4-(4-phenylphenyl)quinazoline?
2-(5-pentacyclo[12.8.0.02,11.03,8.015,20]docosa-1(14),2(11),3(8),4,6,9,12,15,17,19,21-undecaenyl)-4-(4-phenylphenyl)quinazoline has a molecular weight of 558.68 g/mol, XLogP of 11.24, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(5-pentacyclo[12.8.0.02,11.03,8.015,20]docosa-1(14),2(11),3(8),4,6,9,12,15,17,19,21-undecaenyl)-4-(4-phenylphenyl)quinazoline is sourced from PubChem (CID 167087581), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).