2-[4-(16,16-dimethyl-5-hexacyclo[12.11.0.02,7.08,13.015,23.017,22]pentacosa-1(14),2(7),3,5,8,10,12,15(23),17,19,21,24-dodecaenyl)phenyl]-4-(4-phenylphenyl)quinazoline

C53H36N2 — CID 118472825

IUPAC2-[4-(16,16-dimethyl-5-hexacyclo[12.11.0.02,7.08,13.015,23.017,22]pentacosa-1(14),2(7),3,5,8,10,12,15(23),17,19,21,24-dodecaenyl)phenyl]-4-(4-phenylphenyl)quinazoline
SMILESCC1(C)c2ccccc2-c2ccc3c4ccc(-c5ccc(-c6nc(-c7ccc(-c8ccccc8)cc7)c7ccccc7n6)cc5)cc4c4ccccc4c3c21
InChIInChI=1S/C53H36N2/c1-53(2)47-18-10-8-15-41(47)44-31-30-43-40-29-28-38(32-46(40)39-14-6-7-16-42(39)49(43)50(44)53)35-22-26-37(27-23-35)52-54-48-19-11-9-17-45(48)51(55-52)36-24-20-34(21-25-36)33-12-4-3-5-13-33/h3-32H,1-2H3
InChIKeyQQWWOSPDVKIUGQ-UHFFFAOYSA-N
MW700.89 g/mol
LogP14.06
Rot. Bonds4

About 2-[4-(16,16-dimethyl-5-hexacyclo[12.11.0.02,7.08,13.015,23.017,22]pentacosa-1(14),2(7),3,5,8,10,12,15(23),17,19,21,24-dodecaenyl)phenyl]-4-(4-phenylphenyl)quinazoline

2-[4-(16,16-dimethyl-5-hexacyclo[12.11.0.02,7.08,13.015,23.017,22]pentacosa-1(14),2(7),3,5,8,10,12,15(23),17,19,21,24-dodecaenyl)phenyl]-4-(4-phenylphenyl)quinazoline (PubChem CID 118472825) has the molecular formula C53H36N2 and a molecular weight of 700.89 g/mol. Its IUPAC name is 2-[4-(16,16-dimethyl-5-hexacyclo[12.11.0.02,7.08,13.015,23.017,22]pentacosa-1(14),2(7),3,5,8,10,12,15(23),17,19,21,24-dodecaenyl)phenyl]-4-(4-phenylphenyl)quinazoline.

Molecular Properties

Compound Name2-[4-(16,16-dimethyl-5-hexacyclo[12.11.0.02,7.08,13.015,23.017,22]pentacosa-1(14),2(7),3,5,8,10,12,15(23),17,19,21,24-dodecaenyl)phenyl]-4-(4-phenylphenyl)quinazoline
PubChem CID118472825
Molecular FormulaC53H36N2
Molecular Weight700.89 g/mol
Exact Mass700.29
IUPAC Name2-[4-(16,16-dimethyl-5-hexacyclo[12.11.0.02,7.08,13.015,23.017,22]pentacosa-1(14),2(7),3,5,8,10,12,15(23),17,19,21,24-dodecaenyl)phenyl]-4-(4-phenylphenyl)quinazoline
SMILESCC1(C)c2ccccc2-c2ccc3c4ccc(-c5ccc(-c6nc(-c7ccc(-c8ccccc8)cc7)c7ccccc7n6)cc5)cc4c4ccccc4c3c21
InChIInChI=1S/C53H36N2/c1-53(2)47-18-10-8-15-41(47)44-31-30-43-40-29-28-38(32-46(40)39-14-6-7-16-42(39)49(43)50(44)53)35-22-26-37(27-23-35)52-54-48-19-11-9-17-45(48)51(55-52)36-24-20-34(21-25-36)33-12-4-3-5-13-33/h3-32H,1-2H3
InChIKeyQQWWOSPDVKIUGQ-UHFFFAOYSA-N
XLogP14.06
TPSA25.78 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms55
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500700.89
LogP ≤ 514.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 2-[4-(16,16-dimethyl-5-hexacyclo[12.11.0.02,7.08,13.015,23.017,22]pentacosa-1(14),2(7),3,5,8,10,12,15(23),17,19,21,24-dodecaenyl)phenyl]-4-(4-phenylphenyl)quinazoline with MolForge

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Related Compounds

2-[3-[3-(9,9-dimethylfluoren-2-yl)phenyl]phenyl]-4-(3-phenylphenyl)quinazoline;2-[4-[3-(9,9-dimethylfluoren-2-yl)phenyl]phenyl]-4-phenylquinazoline
CID 167612820
16,16-dimethyl-5-(4-phenylnaphthalen-1-yl)hexacyclo[12.11.0.02,7.08,13.015,23.017,22]pentacosa-1(14),2(7),3,5,8,10,12,15(23),17,19,21,24-dodecaene
CID 123876471
2-[4-[5-(9,9-dimethylfluoren-3-yl)triphenylen-2-yl]phenyl]-4,6-diphenyl-1,3,5-triazine
CID 138600050
2-[10-(9,9-dimethylfluoren-2-yl)triphenylen-1-yl]-4-phenyl-6-(4-phenylphenyl)-1,3,5-triazine
CID 138600144
2-(16,16-dimethyl-19-hexacyclo[12.11.0.02,7.08,13.015,23.017,22]pentacosa-1(14),2,4,6,8,10,12,15(23),17(22),18,20,24-dodecaenyl)-4,6-diphenyl-1,3,5-triazine
CID 118472849
2-[2-(16,16-dimethyl-20-hexacyclo[12.11.0.02,7.08,13.015,23.017,22]pentacosa-1(14),2,4,6,8,10,12,15(23),17(22),18,20,24-dodecaenyl)phenyl]-4,6-diphenyl-1,3,5-triazine
CID 118921002
2-[4-(11,11-dimethylbenzo[a]fluoren-5-yl)naphthalen-1-yl]-4-phenylquinazoline
CID 155465517
2-(23,23-dimethyl-20-hexacyclo[12.11.0.02,7.08,13.016,24.017,22]pentacosa-1(25),2,4,6,8,10,12,14,16(24),17(22),18,20-dodecaenyl)-4-phenylquinazoline
CID 118472845
12,12-dimethyl-5-[3-(2-phenylquinazolin-4-yl)phenyl]indeno[1,2-c]carbazole
CID 139422523
2-(9,9-dimethylfluoren-2-yl)-4-[3-(4-pentacyclo[12.8.0.02,7.08,13.015,20]docosa-1(14),2(7),3,5,8,10,12,15,17,19,21-undecaenyl)phenyl]-6-phenyl-1,3,5-triazine
CID 137393298
2-(9,9-dimethylfluoren-1-yl)-4-(3,5-diphenylphenyl)-6-triphenylen-2-yl-1,3,5-triazine
CID 135298275
2-phenyl-4-[3-(9,9'-spirobi[fluorene]-2-yl)phenyl]quinazoline
CID 167177421

Frequently Asked Questions

What is the IUPAC name of 2-[4-(16,16-dimethyl-5-hexacyclo[12.11.0.02,7.08,13.015,23.017,22]pentacosa-1(14),2(7),3,5,8,10,12,15(23),17,19,21,24-dodecaenyl)phenyl]-4-(4-phenylphenyl)quinazoline?
The IUPAC name of 2-[4-(16,16-dimethyl-5-hexacyclo[12.11.0.02,7.08,13.015,23.017,22]pentacosa-1(14),2(7),3,5,8,10,12,15(23),17,19,21,24-dodecaenyl)phenyl]-4-(4-phenylphenyl)quinazoline (CID 118472825) is 2-[4-(16,16-dimethyl-5-hexacyclo[12.11.0.02,7.08,13.015,23.017,22]pentacosa-1(14),2(7),3,5,8,10,12,15(23),17,19,21,24-dodecaenyl)phenyl]-4-(4-phenylphenyl)quinazoline.
What is the SMILES notation for 2-[4-(16,16-dimethyl-5-hexacyclo[12.11.0.02,7.08,13.015,23.017,22]pentacosa-1(14),2(7),3,5,8,10,12,15(23),17,19,21,24-dodecaenyl)phenyl]-4-(4-phenylphenyl)quinazoline?
The canonical SMILES for 2-[4-(16,16-dimethyl-5-hexacyclo[12.11.0.02,7.08,13.015,23.017,22]pentacosa-1(14),2(7),3,5,8,10,12,15(23),17,19,21,24-dodecaenyl)phenyl]-4-(4-phenylphenyl)quinazoline is CC1(C)c2ccccc2-c2ccc3c4ccc(-c5ccc(-c6nc(-c7ccc(-c8ccccc8)cc7)c7ccccc7n6)cc5)cc4c4ccccc4c3c21.
What is the InChIKey of 2-[4-(16,16-dimethyl-5-hexacyclo[12.11.0.02,7.08,13.015,23.017,22]pentacosa-1(14),2(7),3,5,8,10,12,15(23),17,19,21,24-dodecaenyl)phenyl]-4-(4-phenylphenyl)quinazoline?
The InChIKey is QQWWOSPDVKIUGQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C53H36N2/c1-53(2)47-18-10-8-15-41(47)44-31-30-43-40-29-28-38(32-46(40)39-14-6-7-16-42(39)49(43)50(44)53)35-22-26-37(27-23-35)52-54-48-19-11-9-17-45(48)51(55-52)36-24-20-34(21-25-36)33-12-4-3-5-13-33/h3-32H,1-2H3.
What are the key properties of 2-[4-(16,16-dimethyl-5-hexacyclo[12.11.0.02,7.08,13.015,23.017,22]pentacosa-1(14),2(7),3,5,8,10,12,15(23),17,19,21,24-dodecaenyl)phenyl]-4-(4-phenylphenyl)quinazoline?
2-[4-(16,16-dimethyl-5-hexacyclo[12.11.0.02,7.08,13.015,23.017,22]pentacosa-1(14),2(7),3,5,8,10,12,15(23),17,19,21,24-dodecaenyl)phenyl]-4-(4-phenylphenyl)quinazoline has a molecular weight of 700.89 g/mol, XLogP of 14.06, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(16,16-dimethyl-5-hexacyclo[12.11.0.02,7.08,13.015,23.017,22]pentacosa-1(14),2(7),3,5,8,10,12,15(23),17,19,21,24-dodecaenyl)phenyl]-4-(4-phenylphenyl)quinazoline is sourced from PubChem (CID 118472825), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).