3-methyl-12-[4-(4-phenylquinazolin-2-yl)phenyl]-[1]benzofuro[2,3-a]carbazole

C39H25N3O — CID 163974052

IUPAC3-methyl-12-[4-(4-phenylquinazolin-2-yl)phenyl]-[1]benzofuro[2,3-a]carbazole
SMILESCc1ccc2c(c1)c1ccc3c4ccccc4oc3c1n2-c1ccc(-c2nc(-c3ccccc3)c3ccccc3n2)cc1
InChIInChI=1S/C39H25N3O/c1-24-15-22-34-32(23-24)29-20-21-30-28-11-6-8-14-35(28)43-38(30)37(29)42(34)27-18-16-26(17-19-27)39-40-33-13-7-5-12-31(33)36(41-39)25-9-3-2-4-10-25/h2-23H,1H3
InChIKeySSNHEKCGSHIKPN-UHFFFAOYSA-N
MW551.65 g/mol
LogP10.27
Rot. Bonds3

About 3-methyl-12-[4-(4-phenylquinazolin-2-yl)phenyl]-[1]benzofuro[2,3-a]carbazole

3-methyl-12-[4-(4-phenylquinazolin-2-yl)phenyl]-[1]benzofuro[2,3-a]carbazole (PubChem CID 163974052) has the molecular formula C39H25N3O and a molecular weight of 551.65 g/mol. Its IUPAC name is 3-methyl-12-[4-(4-phenylquinazolin-2-yl)phenyl]-[1]benzofuro[2,3-a]carbazole.

Molecular Properties

Compound Name3-methyl-12-[4-(4-phenylquinazolin-2-yl)phenyl]-[1]benzofuro[2,3-a]carbazole
PubChem CID163974052
Molecular FormulaC39H25N3O
Molecular Weight551.65 g/mol
Exact Mass551.20
IUPAC Name3-methyl-12-[4-(4-phenylquinazolin-2-yl)phenyl]-[1]benzofuro[2,3-a]carbazole
SMILESCc1ccc2c(c1)c1ccc3c4ccccc4oc3c1n2-c1ccc(-c2nc(-c3ccccc3)c3ccccc3n2)cc1
InChIInChI=1S/C39H25N3O/c1-24-15-22-34-32(23-24)29-20-21-30-28-11-6-8-14-35(28)43-38(30)37(29)42(34)27-18-16-26(17-19-27)39-40-33-13-7-5-12-31(33)36(41-39)25-9-3-2-4-10-25/h2-23H,1H3
InChIKeySSNHEKCGSHIKPN-UHFFFAOYSA-N
XLogP10.27
TPSA43.85 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500551.65
LogP ≤ 510.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

12-[3-[6-[3-([1]benzofuro[2,3-a]carbazol-12-yl)phenyl]-4-[4-([1]benzofuro[2,3-a]carbazol-12-yl)phenyl]quinazolin-2-yl]phenyl]-[1]benzofuro[2,3-a]carbazole
CID 126631023
12-[3-(4-phenylquinazolin-2-yl)phenyl]-[1]benzofuro[2,3-a]carbazole;12-[4-(4-phenylquinazolin-2-yl)phenyl]-[1]benzofuro[2,3-a]carbazole;12-[3-(4-phenylquinazolin-2-yl)phenyl]-[1]benzothiolo[2,3-a]carbazole
CID 157438203
3-(9-phenylcarbazol-3-yl)-12-(4-phenylquinazolin-2-yl)-[1]benzofuro[2,3-a]carbazole
CID 90050449
9-phenyl-21-[4-(4-phenylquinazolin-2-yl)phenyl]-18-oxa-9,21-diazaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.022,27]heptacosa-1,3,5,7,10,12,14,16,19,22,24,26-dodecaene
CID 118634640
12-[4-[4-phenyl-6-(3-phenylphenyl)-1,3,5-triazin-2-yl]phenyl]-[1]benzofuro[2,3-a]carbazole
CID 126580353
26-naphthalen-1-yl-15-[4-(4-phenylquinazolin-2-yl)phenyl]-4-oxa-15,26-diazaheptacyclo[14.11.0.02,14.03,11.05,10.019,27.020,25]heptacosa-1(16),2(14),3(11),5,7,9,12,17,19(27),20,22,24-dodecaene
CID 126677772
15-(4-phenylphenyl)-24-[3-(4-phenylquinazolin-2-yl)phenyl]-4-oxa-15,24-diazaheptacyclo[14.11.0.02,14.03,11.05,10.017,25.018,23]heptacosa-1(16),2(14),3(11),5,7,9,12,17(25),18,20,22,26-dodecaene
CID 126678353
11-phenyl-3-(9-phenylcarbazol-3-yl)-12-[4-(4-phenylquinazolin-2-yl)phenyl]indolo[2,3-a]carbazole
CID 67701976
3-[9-(4-methylphenyl)carbazol-2-yl]-9-[4-(4-phenylquinazolin-2-yl)phenyl]carbazole
CID 90129286
3-[4-[9-(4-methylphenyl)carbazol-3-yl]phenyl]-9-[4-(4-phenylquinazolin-2-yl)phenyl]carbazole
CID 118067272
10-[4-(2,5,6-triphenylpyrimidin-4-yl)phenyl]-[1]benzofuro[3,2-b]indole
CID 163894109
4-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-15-phenyl-18-oxa-4,15-diazaheptacyclo[14.11.0.02,14.03,11.05,10.017,25.019,24]heptacosa-1(16),2(14),3(11),5,7,9,12,17(25),19,21,23,26-dodecaene
CID 140957382

Frequently Asked Questions

What is the IUPAC name of 3-methyl-12-[4-(4-phenylquinazolin-2-yl)phenyl]-[1]benzofuro[2,3-a]carbazole?
The IUPAC name of 3-methyl-12-[4-(4-phenylquinazolin-2-yl)phenyl]-[1]benzofuro[2,3-a]carbazole (CID 163974052) is 3-methyl-12-[4-(4-phenylquinazolin-2-yl)phenyl]-[1]benzofuro[2,3-a]carbazole.
What is the SMILES notation for 3-methyl-12-[4-(4-phenylquinazolin-2-yl)phenyl]-[1]benzofuro[2,3-a]carbazole?
The canonical SMILES for 3-methyl-12-[4-(4-phenylquinazolin-2-yl)phenyl]-[1]benzofuro[2,3-a]carbazole is Cc1ccc2c(c1)c1ccc3c4ccccc4oc3c1n2-c1ccc(-c2nc(-c3ccccc3)c3ccccc3n2)cc1.
What is the InChIKey of 3-methyl-12-[4-(4-phenylquinazolin-2-yl)phenyl]-[1]benzofuro[2,3-a]carbazole?
The InChIKey is SSNHEKCGSHIKPN-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H25N3O/c1-24-15-22-34-32(23-24)29-20-21-30-28-11-6-8-14-35(28)43-38(30)37(29)42(34)27-18-16-26(17-19-27)39-40-33-13-7-5-12-31(33)36(41-39)25-9-3-2-4-10-25/h2-23H,1H3.
What are the key properties of 3-methyl-12-[4-(4-phenylquinazolin-2-yl)phenyl]-[1]benzofuro[2,3-a]carbazole?
3-methyl-12-[4-(4-phenylquinazolin-2-yl)phenyl]-[1]benzofuro[2,3-a]carbazole has a molecular weight of 551.65 g/mol, XLogP of 10.27, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-12-[4-(4-phenylquinazolin-2-yl)phenyl]-[1]benzofuro[2,3-a]carbazole is sourced from PubChem (CID 163974052), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).