13-[10-(6-isocyano-9-phenylcarbazol-3-yl)anthracen-9-yl]-9-phenyl-8,11,17-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2,4,6,8,12,14,16-octaene

C53H31N5 — CID 140782494

IUPAC13-[10-(6-isocyano-9-phenylcarbazol-3-yl)anthracen-9-yl]-9-phenyl-8,11,17-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2,4,6,8,12,14,16-octaene
SMILES[C-]#[N+]c1ccc2c(c1)c1cc(-c3c4ccccc4c(-c4ccc5nc6c7ccccc7nc(-c7ccccc7)c6n5c4)c4ccccc34)ccc1n2-c1ccccc1
InChIInChI=1S/C53H31N5/c1-54-36-26-28-47-44(31-36)43-30-34(24-27-46(43)58(47)37-16-6-3-7-17-37)49-38-18-8-10-20-40(38)50(41-21-11-9-19-39(41)49)35-25-29-48-56-52-42-22-12-13-23-45(42)55-51(53(52)57(48)32-35)33-14-4-2-5-15-33/h2-32H
InChIKeyYQUCRPYCVWJQTQ-UHFFFAOYSA-N
MW737.87 g/mol
LogP13.99
Rot. Bonds4

About 13-[10-(6-isocyano-9-phenylcarbazol-3-yl)anthracen-9-yl]-9-phenyl-8,11,17-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2,4,6,8,12,14,16-octaene

13-[10-(6-isocyano-9-phenylcarbazol-3-yl)anthracen-9-yl]-9-phenyl-8,11,17-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2,4,6,8,12,14,16-octaene (PubChem CID 140782494) has the molecular formula C53H31N5 and a molecular weight of 737.87 g/mol. Its IUPAC name is 13-[10-(6-isocyano-9-phenylcarbazol-3-yl)anthracen-9-yl]-9-phenyl-8,11,17-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2,4,6,8,12,14,16-octaene.

Molecular Properties

Compound Name13-[10-(6-isocyano-9-phenylcarbazol-3-yl)anthracen-9-yl]-9-phenyl-8,11,17-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2,4,6,8,12,14,16-octaene
PubChem CID140782494
Molecular FormulaC53H31N5
Molecular Weight737.87 g/mol
Exact Mass737.26
IUPAC Name13-[10-(6-isocyano-9-phenylcarbazol-3-yl)anthracen-9-yl]-9-phenyl-8,11,17-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2,4,6,8,12,14,16-octaene
SMILES[C-]#[N+]c1ccc2c(c1)c1cc(-c3c4ccccc4c(-c4ccc5nc6c7ccccc7nc(-c7ccccc7)c6n5c4)c4ccccc34)ccc1n2-c1ccccc1
InChIInChI=1S/C53H31N5/c1-54-36-26-28-47-44(31-36)43-30-34(24-27-46(43)58(47)37-16-6-3-7-17-37)49-38-18-8-10-20-40(38)50(41-21-11-9-19-39(41)49)35-25-29-48-56-52-42-22-12-13-23-45(42)55-51(53(52)57(48)32-35)33-14-4-2-5-15-33/h2-32H
InChIKeyYQUCRPYCVWJQTQ-UHFFFAOYSA-N
XLogP13.99
TPSA39.48 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms58
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500737.87
LogP ≤ 513.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

Analyze 13-[10-(6-isocyano-9-phenylcarbazol-3-yl)anthracen-9-yl]-9-phenyl-8,11,17-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2,4,6,8,12,14,16-octaene with MolForge

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Related Compounds

9-[10-(7-isocyano-9-phenylcarbazol-3-yl)anthracen-9-yl]-8,11,17-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2,4,6,8,12,14,16-octaene
CID 140782491
6-(6-isocyano-9-phenylcarbazol-3-yl)quinolino[3,2-c]quinoline
CID 153412601
9-phenyl-6-[3-(9-phenyl-8,11,17-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2,4,6,8,12,14,16-octaen-13-yl)phenyl]carbazole-2-carbonitrile
CID 129088892
3-isocyano-9-naphthalen-2-yl-6-[10-(1-phenylbenzimidazol-2-yl)anthracen-9-yl]carbazole
CID 123558638
3-(4,6-diphenyl-1,3,5-triazin-2-yl)-6-isocyano-9-phenylcarbazole
CID 123235900
15-[10-(4,6-diphenyl-1,3,5-triazin-2-yl)anthracen-9-yl]-4,16-diazapentacyclo[12.8.0.02,11.03,8.017,22]docosa-1(14),2(11),3(8),4,6,9,12,15,17,19,21-undecaene;15-[10-(6-isocyano-9-phenylcarbazol-3-yl)anthracen-9-yl]-4,16-diazapentacyclo[12.8.0.02,11.03,8.017,22]docosa-1(14),2(11),3(8),4,6,9,12,15,17,19,21-undecaene
CID 158231591
3-[10-(4,6-diphenyl-1,3,5-triazin-2-yl)anthracen-9-yl]-6-isocyano-9-quinolin-2-ylcarbazole
CID 123833312
18-[4-(6-isocyano-9-phenylcarbazol-3-yl)naphthalen-1-yl]-22-phenyl-6,9,21-triazapentacyclo[12.8.0.02,7.08,13.015,20]docosa-1,3,5,7,9,11,13,15(20),16,18,21-undecaene
CID 140795168
3-chrysen-6-yl-6-isocyano-9-phenylcarbazole
CID 123975306
7-[4-[3-(4-isocyanophenyl)carbazol-9-yl]phenyl]benzo[c]acridine
CID 155601796
3-isocyano-6-(3-naphthalen-1-yl-10-pyridin-2-ylanthracen-9-yl)-9-phenylcarbazole
CID 123209829
6-[4-(6-isocyano-9-phenylcarbazol-3-yl)phenyl]-3-pyridin-3-ylbenzo[k]phenanthridine
CID 123563409

Frequently Asked Questions

What is the IUPAC name of 13-[10-(6-isocyano-9-phenylcarbazol-3-yl)anthracen-9-yl]-9-phenyl-8,11,17-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2,4,6,8,12,14,16-octaene?
The IUPAC name of 13-[10-(6-isocyano-9-phenylcarbazol-3-yl)anthracen-9-yl]-9-phenyl-8,11,17-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2,4,6,8,12,14,16-octaene (CID 140782494) is 13-[10-(6-isocyano-9-phenylcarbazol-3-yl)anthracen-9-yl]-9-phenyl-8,11,17-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2,4,6,8,12,14,16-octaene.
What is the SMILES notation for 13-[10-(6-isocyano-9-phenylcarbazol-3-yl)anthracen-9-yl]-9-phenyl-8,11,17-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2,4,6,8,12,14,16-octaene?
The canonical SMILES for 13-[10-(6-isocyano-9-phenylcarbazol-3-yl)anthracen-9-yl]-9-phenyl-8,11,17-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2,4,6,8,12,14,16-octaene is [C-]#[N+]c1ccc2c(c1)c1cc(-c3c4ccccc4c(-c4ccc5nc6c7ccccc7nc(-c7ccccc7)c6n5c4)c4ccccc34)ccc1n2-c1ccccc1.
What is the InChIKey of 13-[10-(6-isocyano-9-phenylcarbazol-3-yl)anthracen-9-yl]-9-phenyl-8,11,17-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2,4,6,8,12,14,16-octaene?
The InChIKey is YQUCRPYCVWJQTQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C53H31N5/c1-54-36-26-28-47-44(31-36)43-30-34(24-27-46(43)58(47)37-16-6-3-7-17-37)49-38-18-8-10-20-40(38)50(41-21-11-9-19-39(41)49)35-25-29-48-56-52-42-22-12-13-23-45(42)55-51(53(52)57(48)32-35)33-14-4-2-5-15-33/h2-32H.
What are the key properties of 13-[10-(6-isocyano-9-phenylcarbazol-3-yl)anthracen-9-yl]-9-phenyl-8,11,17-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2,4,6,8,12,14,16-octaene?
13-[10-(6-isocyano-9-phenylcarbazol-3-yl)anthracen-9-yl]-9-phenyl-8,11,17-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2,4,6,8,12,14,16-octaene has a molecular weight of 737.87 g/mol, XLogP of 13.99, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 13-[10-(6-isocyano-9-phenylcarbazol-3-yl)anthracen-9-yl]-9-phenyl-8,11,17-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2,4,6,8,12,14,16-octaene is sourced from PubChem (CID 140782494), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).