11-[4-[4-(4-isocyanophenyl)phenyl]quinazolin-2-yl]-12H-indeno[2,1-a]carbazole

C40H24N4 — CID 158772071

IUPAC11-[4-[4-(4-isocyanophenyl)phenyl]quinazolin-2-yl]-12H-indeno[2,1-a]carbazole
SMILES[C-]#[N+]c1ccc(-c2ccc(-c3nc(-n4c5ccccc5c5ccc6c(c54)Cc4ccccc4-6)nc4ccccc34)cc2)cc1
InChIInChI=1S/C40H24N4/c1-41-29-20-18-26(19-21-29)25-14-16-27(17-15-25)38-34-11-4-6-12-36(34)42-40(43-38)44-37-13-7-5-10-32(37)33-23-22-31-30-9-3-2-8-28(30)24-35(31)39(33)44/h2-23H,24H2
InChIKeyLWFQPNJJKJVBTD-UHFFFAOYSA-N
MW560.66 g/mol
LogP10.18
Rot. Bonds3

About 11-[4-[4-(4-isocyanophenyl)phenyl]quinazolin-2-yl]-12H-indeno[2,1-a]carbazole

11-[4-[4-(4-isocyanophenyl)phenyl]quinazolin-2-yl]-12H-indeno[2,1-a]carbazole (PubChem CID 158772071) has the molecular formula C40H24N4 and a molecular weight of 560.66 g/mol. Its IUPAC name is 11-[4-[4-(4-isocyanophenyl)phenyl]quinazolin-2-yl]-12H-indeno[2,1-a]carbazole.

Molecular Properties

Compound Name11-[4-[4-(4-isocyanophenyl)phenyl]quinazolin-2-yl]-12H-indeno[2,1-a]carbazole
PubChem CID158772071
Molecular FormulaC40H24N4
Molecular Weight560.66 g/mol
Exact Mass560.20
IUPAC Name11-[4-[4-(4-isocyanophenyl)phenyl]quinazolin-2-yl]-12H-indeno[2,1-a]carbazole
SMILES[C-]#[N+]c1ccc(-c2ccc(-c3nc(-n4c5ccccc5c5ccc6c(c54)Cc4ccccc4-6)nc4ccccc34)cc2)cc1
InChIInChI=1S/C40H24N4/c1-41-29-20-18-26(19-21-29)25-14-16-27(17-15-25)38-34-11-4-6-12-36(34)42-40(43-38)44-37-13-7-5-10-32(37)33-23-22-31-30-9-3-2-8-28(30)24-35(31)39(33)44/h2-23H,24H2
InChIKeyLWFQPNJJKJVBTD-UHFFFAOYSA-N
XLogP10.18
TPSA35.07 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500560.66
LogP ≤ 510.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

11-[4-(4-isocyanophenyl)naphthalen-2-yl]-12H-indeno[2,1-a]carbazole
CID 160559545
12-[4-(4-isocyanophenyl)quinazolin-2-yl]-[1]benzothiolo[2,3-a]carbazole
CID 140775848
17-[4-(4-isocyanophenyl)quinazolin-2-yl]-8,17-diazaheptacyclo[13.10.1.02,7.08,26.09,14.016,24.018,23]hexacosa-1(25),2,4,6,9,11,13,15(26),16(24),18,20,22-dodecaene
CID 140799305
11-[4-[4-(4-isocyanophenyl)phenyl]quinazolin-2-yl]-[1]benzothiolo[3,2-b]carbazole
CID 140775884
5-(4,6-diphenyl-1,3,5-triazin-2-yl)-11-phenyl-2-[9-phenyl-6-(11-phenyl-12H-indeno[2,1-a]carbazol-8-yl)carbazol-3-yl]indolo[3,2-b]carbazole
CID 121287012
9-(4-tetraphenylen-2-ylquinazolin-2-yl)carbazole
CID 177109125
12-phenyl-11-[4-(4-phenylphenyl)quinazolin-2-yl]phosphindolo[2,3-a]carbazole 12-oxide
CID 121310411
24-[4-(4-phenylphenyl)quinazolin-2-yl]-24-azahexacyclo[12.11.0.02,11.05,10.017,25.018,23]pentacosa-1(14),2(11),3,5,7,9,12,15,17(25),18,20,22-dodecaene
CID 121432163
12-[4-[4-[4-(4-isocyanophenyl)phenyl]quinazolin-2-yl]phenyl]-[1]benzothiolo[2,3-a]carbazole
CID 171731103
5-phenyl-12-[4-(4-phenylphenyl)quinazolin-2-yl]phosphindolo[3,2-a]carbazole 5-oxide
CID 121310791
[4-[4-(2-carbazol-9-ylquinazolin-4-yl)phenyl]phenyl]-triphenylsilane
CID 88869147
9-[4-(4-isocyanophenyl)quinazolin-2-yl]-9,19-diazaoctacyclo[17.10.1.02,10.03,8.012,30.013,18.020,29.022,27]triaconta-1(30),2(10),3,5,7,11,13,15,17,20,22,24,26,28-tetradecaene;9-(4-isocyanoquinazolin-2-yl)-9,19-diazaoctacyclo[17.10.1.02,10.03,8.012,30.013,18.020,29.022,27]triaconta-1(30),2(10),3,5,7,11,13,15,17,20,22,24,26,28-tetradecaene;9-[4-(4-phenylphenyl)quinazolin-2-yl]-9,19-diazaoctacyclo[17.10.1.02,10.03,8.012,30.013,18.020,29.022,27]triaconta-1(30),2(10),3,5,7,11,13,15,17,20,22,24,26,28-tetradecaene
CID 158223537

Frequently Asked Questions

What is the IUPAC name of 11-[4-[4-(4-isocyanophenyl)phenyl]quinazolin-2-yl]-12H-indeno[2,1-a]carbazole?
The IUPAC name of 11-[4-[4-(4-isocyanophenyl)phenyl]quinazolin-2-yl]-12H-indeno[2,1-a]carbazole (CID 158772071) is 11-[4-[4-(4-isocyanophenyl)phenyl]quinazolin-2-yl]-12H-indeno[2,1-a]carbazole.
What is the SMILES notation for 11-[4-[4-(4-isocyanophenyl)phenyl]quinazolin-2-yl]-12H-indeno[2,1-a]carbazole?
The canonical SMILES for 11-[4-[4-(4-isocyanophenyl)phenyl]quinazolin-2-yl]-12H-indeno[2,1-a]carbazole is [C-]#[N+]c1ccc(-c2ccc(-c3nc(-n4c5ccccc5c5ccc6c(c54)Cc4ccccc4-6)nc4ccccc34)cc2)cc1.
What is the InChIKey of 11-[4-[4-(4-isocyanophenyl)phenyl]quinazolin-2-yl]-12H-indeno[2,1-a]carbazole?
The InChIKey is LWFQPNJJKJVBTD-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H24N4/c1-41-29-20-18-26(19-21-29)25-14-16-27(17-15-25)38-34-11-4-6-12-36(34)42-40(43-38)44-37-13-7-5-10-32(37)33-23-22-31-30-9-3-2-8-28(30)24-35(31)39(33)44/h2-23H,24H2.
What are the key properties of 11-[4-[4-(4-isocyanophenyl)phenyl]quinazolin-2-yl]-12H-indeno[2,1-a]carbazole?
11-[4-[4-(4-isocyanophenyl)phenyl]quinazolin-2-yl]-12H-indeno[2,1-a]carbazole has a molecular weight of 560.66 g/mol, XLogP of 10.18, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 11-[4-[4-(4-isocyanophenyl)phenyl]quinazolin-2-yl]-12H-indeno[2,1-a]carbazole is sourced from PubChem (CID 158772071), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).