9-[3-phenanthren-9-yl-5-(4-phenyl-6-pyren-1-yl-1,3,5-triazin-2-yl)phenyl]carbazole

C57H34N4 — CID 139500443

IUPAC9-[3-phenanthren-9-yl-5-(4-phenyl-6-pyren-1-yl-1,3,5-triazin-2-yl)phenyl]carbazole
SMILESc1ccc(-c2nc(-c3cc(-c4cc5ccccc5c5ccccc45)cc(-n4c5ccccc5c5ccccc54)c3)nc(-c3ccc4ccc5cccc6ccc3c4c56)n2)cc1
InChIInChI=1S/C57H34N4/c1-2-13-38(14-3-1)55-58-56(60-57(59-55)49-30-28-37-26-25-35-16-12-17-36-27-29-48(49)54(37)53(35)36)41-31-40(50-34-39-15-4-5-18-43(39)44-19-6-7-20-45(44)50)32-42(33-41)61-51-23-10-8-21-46(51)47-22-9-11-24-52(47)61/h1-34H
InChIKeyNIPAOSMGMCQHBP-UHFFFAOYSA-N
MW774.93 g/mol
LogP14.84
Rot. Bonds5

About 9-[3-phenanthren-9-yl-5-(4-phenyl-6-pyren-1-yl-1,3,5-triazin-2-yl)phenyl]carbazole

9-[3-phenanthren-9-yl-5-(4-phenyl-6-pyren-1-yl-1,3,5-triazin-2-yl)phenyl]carbazole (PubChem CID 139500443) has the molecular formula C57H34N4 and a molecular weight of 774.93 g/mol. Its IUPAC name is 9-[3-phenanthren-9-yl-5-(4-phenyl-6-pyren-1-yl-1,3,5-triazin-2-yl)phenyl]carbazole.

Molecular Properties

Compound Name9-[3-phenanthren-9-yl-5-(4-phenyl-6-pyren-1-yl-1,3,5-triazin-2-yl)phenyl]carbazole
PubChem CID139500443
Molecular FormulaC57H34N4
Molecular Weight774.93 g/mol
Exact Mass774.28
IUPAC Name9-[3-phenanthren-9-yl-5-(4-phenyl-6-pyren-1-yl-1,3,5-triazin-2-yl)phenyl]carbazole
SMILESc1ccc(-c2nc(-c3cc(-c4cc5ccccc5c5ccccc45)cc(-n4c5ccccc5c5ccccc54)c3)nc(-c3ccc4ccc5cccc6ccc3c4c56)n2)cc1
InChIInChI=1S/C57H34N4/c1-2-13-38(14-3-1)55-58-56(60-57(59-55)49-30-28-37-26-25-35-16-12-17-36-27-29-48(49)54(37)53(35)36)41-31-40(50-34-39-15-4-5-18-43(39)44-19-6-7-20-45(44)50)32-42(33-41)61-51-23-10-8-21-46(51)47-22-9-11-24-52(47)61/h1-34H
InChIKeyNIPAOSMGMCQHBP-UHFFFAOYSA-N
XLogP14.84
TPSA43.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms61
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500774.93
LogP ≤ 514.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

9-[3-phenanthren-9-yl-5-(4-phenyl-6-pyren-1-yl-1,3,5-triazin-2-yl)phenyl]-2-phenylcarbazole
CID 139500571
9-[3-[4-(3,5-diphenylphenyl)-6-phenyl-1,3,5-triazin-2-yl]-5-phenanthren-9-ylphenyl]carbazole
CID 139500830
9-[4-[6-(4,6-diphenyl-1,3,5-triazin-2-yl)pyren-1-yl]phenyl]carbazole
CID 58273517
9-[3-phenanthren-9-yl-5-[4-phenyl-6-(4-phenylphenyl)pyrimidin-2-yl]phenyl]-2-phenylcarbazole
CID 139500561
9-[4-[4-(4-heptacyclo[12.10.2.26,9.02,7.08,13.018,26.021,25]octacosa-1(24),2(7),3,5,8,10,12,14,16,18(26),19,21(25),22,27-tetradecaenyl)naphthalen-1-yl]-6-phenyl-1,3,5-triazin-2-yl]carbazole
CID 167410885
9-[3-(2,6-diphenylpyrimidin-4-yl)-5-phenanthren-9-ylphenyl]-2-phenylcarbazole
CID 139500861
9-[5-(4-chrysen-2-yl-6-phenyl-1,3,5-triazin-2-yl)naphthalen-2-yl]carbazole
CID 170109199
3-[3-(4-phenanthren-9-yl-6-phenyl-1,3,5-triazin-2-yl)phenyl]-9-phenylcarbazole
CID 139342070
3-[4-[2-(4-heptacyclo[12.10.2.26,9.02,7.08,13.018,26.021,25]octacosa-1(24),2(7),3,5,8,10,12,14,16,18(26),19,21(25),22,27-tetradecaenyl)phenyl]-6-phenyl-1,3,5-triazin-2-yl]-9-phenylcarbazole
CID 167410883
5-[3-(4-phenanthren-9-yl-6-phenyl-1,3,5-triazin-2-yl)phenyl]-7-phenylindolo[2,3-b]carbazole
CID 139342074
9-[3-[4-[4-(3-naphthalen-1-ylphenyl)-6-[4-(3-phenylphenyl)phenyl]-1,3,5-triazin-2-yl]phenyl]phenyl]carbazole;9-[3-[4-[4-(3-phenanthren-9-ylphenyl)-6-[4-(3-phenylphenyl)phenyl]-1,3,5-triazin-2-yl]phenyl]phenyl]carbazole;9-[3-[4-[4-[3-(3-phenylphenyl)phenyl]-6-[4-(3-phenylphenyl)phenyl]-1,3,5-triazin-2-yl]phenyl]phenyl]carbazole
CID 161094914
9-[3-(4-benzo[g]phenanthren-3-yl-6-phenyl-1,3,5-triazin-2-yl)phenyl]carbazole
CID 170109000

Frequently Asked Questions

What is the IUPAC name of 9-[3-phenanthren-9-yl-5-(4-phenyl-6-pyren-1-yl-1,3,5-triazin-2-yl)phenyl]carbazole?
The IUPAC name of 9-[3-phenanthren-9-yl-5-(4-phenyl-6-pyren-1-yl-1,3,5-triazin-2-yl)phenyl]carbazole (CID 139500443) is 9-[3-phenanthren-9-yl-5-(4-phenyl-6-pyren-1-yl-1,3,5-triazin-2-yl)phenyl]carbazole.
What is the SMILES notation for 9-[3-phenanthren-9-yl-5-(4-phenyl-6-pyren-1-yl-1,3,5-triazin-2-yl)phenyl]carbazole?
The canonical SMILES for 9-[3-phenanthren-9-yl-5-(4-phenyl-6-pyren-1-yl-1,3,5-triazin-2-yl)phenyl]carbazole is c1ccc(-c2nc(-c3cc(-c4cc5ccccc5c5ccccc45)cc(-n4c5ccccc5c5ccccc54)c3)nc(-c3ccc4ccc5cccc6ccc3c4c56)n2)cc1.
What is the InChIKey of 9-[3-phenanthren-9-yl-5-(4-phenyl-6-pyren-1-yl-1,3,5-triazin-2-yl)phenyl]carbazole?
The InChIKey is NIPAOSMGMCQHBP-UHFFFAOYSA-N. The full InChI is InChI=1S/C57H34N4/c1-2-13-38(14-3-1)55-58-56(60-57(59-55)49-30-28-37-26-25-35-16-12-17-36-27-29-48(49)54(37)53(35)36)41-31-40(50-34-39-15-4-5-18-43(39)44-19-6-7-20-45(44)50)32-42(33-41)61-51-23-10-8-21-46(51)47-22-9-11-24-52(47)61/h1-34H.
What are the key properties of 9-[3-phenanthren-9-yl-5-(4-phenyl-6-pyren-1-yl-1,3,5-triazin-2-yl)phenyl]carbazole?
9-[3-phenanthren-9-yl-5-(4-phenyl-6-pyren-1-yl-1,3,5-triazin-2-yl)phenyl]carbazole has a molecular weight of 774.93 g/mol, XLogP of 14.84, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 9-[3-phenanthren-9-yl-5-(4-phenyl-6-pyren-1-yl-1,3,5-triazin-2-yl)phenyl]carbazole is sourced from PubChem (CID 139500443), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).