3-(4-chrysen-6-ylphenyl)-6-isocyano-9-phenylcarbazole;3-[12-(4,6-diphenyl-1,3,5-triazin-2-yl)chrysen-6-yl]-6-isocyano-9-phenylcarbazole

C95H57N7 — CID 158623914

IUPAC3-(4-chrysen-6-ylphenyl)-6-isocyano-9-phenylcarbazole;3-[12-(4,6-diphenyl-1,3,5-triazin-2-yl)chrysen-6-yl]-6-isocyano-9-phenylcarbazole
SMILES[C-]#[N+]c1ccc2c(c1)c1cc(-c3cc4c5ccccc5c(-c5nc(-c6ccccc6)nc(-c6ccccc6)n5)cc4c4ccccc34)ccc1n2-c1ccccc1.[C-]#[N+]c1ccc2c(c1)c1cc(-c3ccc(-c4cc5c6ccccc6ccc5c5ccccc45)cc3)ccc1n2-c1ccccc1
InChIInChI=1S/C52H31N5.C43H26N2/c1-53-36-26-28-49-46(30-36)45-29-35(25-27-48(45)57(49)37-19-9-4-10-20-37)42-31-43-40-23-13-14-24-41(40)47(32-44(43)39-22-12-11-21-38(39)42)52-55-50(33-15-5-2-6-16-33)54-51(56-52)34-17-7-3-8-18-34;1-44-32-21-24-43-41(26-32)40-25-31(20-23-42(40)45(43)33-10-3-2-4-11-33)28-15-17-30(18-16-28)38-27-39-34-12-6-5-9-29(34)19-22-37(39)35-13-7-8-14-36(35)38/h2-32H;2-27H
InChIKeyHYIQGLXUKXNRNF-UHFFFAOYSA-N
MW1296.55 g/mol
LogP25.78
Rot. Bonds8

About 3-(4-chrysen-6-ylphenyl)-6-isocyano-9-phenylcarbazole;3-[12-(4,6-diphenyl-1,3,5-triazin-2-yl)chrysen-6-yl]-6-isocyano-9-phenylcarbazole

3-(4-chrysen-6-ylphenyl)-6-isocyano-9-phenylcarbazole;3-[12-(4,6-diphenyl-1,3,5-triazin-2-yl)chrysen-6-yl]-6-isocyano-9-phenylcarbazole (PubChem CID 158623914) has the molecular formula C95H57N7 and a molecular weight of 1296.55 g/mol. Its IUPAC name is 3-(4-chrysen-6-ylphenyl)-6-isocyano-9-phenylcarbazole;3-[12-(4,6-diphenyl-1,3,5-triazin-2-yl)chrysen-6-yl]-6-isocyano-9-phenylcarbazole.

Molecular Properties

Compound Name3-(4-chrysen-6-ylphenyl)-6-isocyano-9-phenylcarbazole;3-[12-(4,6-diphenyl-1,3,5-triazin-2-yl)chrysen-6-yl]-6-isocyano-9-phenylcarbazole
PubChem CID158623914
Molecular FormulaC95H57N7
Molecular Weight1296.55 g/mol
Exact Mass1295.47
IUPAC Name3-(4-chrysen-6-ylphenyl)-6-isocyano-9-phenylcarbazole;3-[12-(4,6-diphenyl-1,3,5-triazin-2-yl)chrysen-6-yl]-6-isocyano-9-phenylcarbazole
SMILES[C-]#[N+]c1ccc2c(c1)c1cc(-c3cc4c5ccccc5c(-c5nc(-c6ccccc6)nc(-c6ccccc6)n5)cc4c4ccccc34)ccc1n2-c1ccccc1.[C-]#[N+]c1ccc2c(c1)c1cc(-c3ccc(-c4cc5c6ccccc6ccc5c5ccccc45)cc3)ccc1n2-c1ccccc1
InChIInChI=1S/C52H31N5.C43H26N2/c1-53-36-26-28-49-46(30-36)45-29-35(25-27-48(45)57(49)37-19-9-4-10-20-37)42-31-43-40-23-13-14-24-41(40)47(32-44(43)39-22-12-11-21-38(39)42)52-55-50(33-15-5-2-6-16-33)54-51(56-52)34-17-7-3-8-18-34;1-44-32-21-24-43-41(26-32)40-25-31(20-23-42(40)45(43)33-10-3-2-4-11-33)28-15-17-30(18-16-28)38-27-39-34-12-6-5-9-29(34)19-22-37(39)35-13-7-8-14-36(35)38/h2-32H;2-27H
InChIKeyHYIQGLXUKXNRNF-UHFFFAOYSA-N
XLogP25.78
TPSA57.25 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms102
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001296.55
LogP ≤ 525.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

3-chrysen-6-yl-6-isocyano-9-phenylcarbazole
CID 123975306
3-[12-(4,6-diphenylpyrimidin-2-yl)chrysen-6-yl]-6-isocyano-9-phenylcarbazole;3-[12-(4,6-diphenyl-1,3,5-triazin-2-yl)chrysen-6-yl]-6-isocyano-9-phenylcarbazole
CID 158734297
3-isocyano-6-[4-(12-naphthalen-1-ylchrysen-6-yl)phenyl]-9-phenylcarbazole
CID 158711689
3-(4,6-diphenyl-1,3,5-triazin-2-yl)-6-isocyano-9-phenylcarbazole
CID 123235900
3-[9-[4-[4-(4-isocyanophenyl)phenyl]-6-phenyl-1,3,5-triazin-2-yl]carbazol-2-yl]-9-phenylcarbazole
CID 123503758
2-(4-chrysen-6-ylphenyl)-9-phenyl-6-(21-phenyl-10-pentacyclo[12.8.0.02,7.08,13.015,20]docosa-1(14),2,4,6,8(13),9,11,15,17,19,21-undecaenyl)carbazole
CID 137458851
3-[3-(4-phenanthren-9-yl-6-phenyl-1,3,5-triazin-2-yl)phenyl]-9-phenylcarbazole
CID 139342070
3-[4-(4,6-dinaphthalen-2-yl-1,3,5-triazin-2-yl)phenyl]-6-isocyano-9-naphthalen-2-ylcarbazole
CID 123531469
2-[3-[12-[3-(4-isocyanophenyl)phenyl]chrysen-6-yl]phenyl]-4,6-diphenyl-1,3,5-triazine
CID 164766402
3-[2,4-bis(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-6,9-diphenylcarbazole
CID 146648749
3,6-bis[4-(4-phenanthren-9-ylphenyl)phenyl]-9-(4-phenylphenyl)carbazole
CID 118972103
5-(4,6-diphenyl-1,3,5-triazin-2-yl)-3-phenanthren-3-yl-9-phenylcarbazole;5-(4,6-diphenyl-1,3,5-triazin-2-yl)-9-phenyl-3-triphenylen-2-ylcarbazole;5-[7-(4,6-diphenyl-1,3,5-triazin-2-yl)triphenylen-2-yl]-1,9-diphenylcarbazole
CID 158193193

Frequently Asked Questions

What is the IUPAC name of 3-(4-chrysen-6-ylphenyl)-6-isocyano-9-phenylcarbazole;3-[12-(4,6-diphenyl-1,3,5-triazin-2-yl)chrysen-6-yl]-6-isocyano-9-phenylcarbazole?
The IUPAC name of 3-(4-chrysen-6-ylphenyl)-6-isocyano-9-phenylcarbazole;3-[12-(4,6-diphenyl-1,3,5-triazin-2-yl)chrysen-6-yl]-6-isocyano-9-phenylcarbazole (CID 158623914) is 3-(4-chrysen-6-ylphenyl)-6-isocyano-9-phenylcarbazole;3-[12-(4,6-diphenyl-1,3,5-triazin-2-yl)chrysen-6-yl]-6-isocyano-9-phenylcarbazole.
What is the SMILES notation for 3-(4-chrysen-6-ylphenyl)-6-isocyano-9-phenylcarbazole;3-[12-(4,6-diphenyl-1,3,5-triazin-2-yl)chrysen-6-yl]-6-isocyano-9-phenylcarbazole?
The canonical SMILES for 3-(4-chrysen-6-ylphenyl)-6-isocyano-9-phenylcarbazole;3-[12-(4,6-diphenyl-1,3,5-triazin-2-yl)chrysen-6-yl]-6-isocyano-9-phenylcarbazole is [C-]#[N+]c1ccc2c(c1)c1cc(-c3cc4c5ccccc5c(-c5nc(-c6ccccc6)nc(-c6ccccc6)n5)cc4c4ccccc34)ccc1n2-c1ccccc1.[C-]#[N+]c1ccc2c(c1)c1cc(-c3ccc(-c4cc5c6ccccc6ccc5c5ccccc45)cc3)ccc1n2-c1ccccc1.
What is the InChIKey of 3-(4-chrysen-6-ylphenyl)-6-isocyano-9-phenylcarbazole;3-[12-(4,6-diphenyl-1,3,5-triazin-2-yl)chrysen-6-yl]-6-isocyano-9-phenylcarbazole?
The InChIKey is HYIQGLXUKXNRNF-UHFFFAOYSA-N. The full InChI is InChI=1S/C52H31N5.C43H26N2/c1-53-36-26-28-49-46(30-36)45-29-35(25-27-48(45)57(49)37-19-9-4-10-20-37)42-31-43-40-23-13-14-24-41(40)47(32-44(43)39-22-12-11-21-38(39)42)52-55-50(33-15-5-2-6-16-33)54-51(56-52)34-17-7-3-8-18-34;1-44-32-21-24-43-41(26-32)40-25-31(20-23-42(40)45(43)33-10-3-2-4-11-33)28-15-17-30(18-16-28)38-27-39-34-12-6-5-9-29(34)19-22-37(39)35-13-7-8-14-36(35)38/h2-32H;2-27H.
What are the key properties of 3-(4-chrysen-6-ylphenyl)-6-isocyano-9-phenylcarbazole;3-[12-(4,6-diphenyl-1,3,5-triazin-2-yl)chrysen-6-yl]-6-isocyano-9-phenylcarbazole?
3-(4-chrysen-6-ylphenyl)-6-isocyano-9-phenylcarbazole;3-[12-(4,6-diphenyl-1,3,5-triazin-2-yl)chrysen-6-yl]-6-isocyano-9-phenylcarbazole has a molecular weight of 1296.55 g/mol, XLogP of 25.78, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-chrysen-6-ylphenyl)-6-isocyano-9-phenylcarbazole;3-[12-(4,6-diphenyl-1,3,5-triazin-2-yl)chrysen-6-yl]-6-isocyano-9-phenylcarbazole is sourced from PubChem (CID 158623914), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).