2-[4-(9-oxo-10-phenyl-10H-phenanthren-3-yl)-6-(6-oxo-5-phenylphenanthridin-2-yl)-1,3,5-triazin-2-yl]-5-phenylphenanthridin-6-one

C61H37N5O3 — CID 171591026

IUPAC2-[4-(9-oxo-10-phenyl-10H-phenanthren-3-yl)-6-(6-oxo-5-phenylphenanthridin-2-yl)-1,3,5-triazin-2-yl]-5-phenylphenanthridin-6-one
SMILESO=C1c2ccccc2-c2cc(-c3nc(-c4ccc5c(c4)c4ccccc4c(=O)n5-c4ccccc4)nc(-c4ccc5c(c4)c4ccccc4c(=O)n5-c4ccccc4)n3)ccc2C1c1ccccc1
InChIInChI=1S/C61H37N5O3/c67-56-47-25-13-10-22-43(47)50-34-38(28-31-46(50)55(56)37-16-4-1-5-17-37)57-62-58(39-29-32-53-51(35-39)44-23-11-14-26-48(44)60(68)65(53)41-18-6-2-7-19-41)64-59(63-57)40-30-33-54-52(36-40)45-24-12-15-27-49(45)61(69)66(54)42-20-8-3-9-21-42/h1-36,55H
InChIKeyXOSGIPHTZDDJCH-UHFFFAOYSA-N
MW888.00 g/mol
LogP12.78
Rot. Bonds6

About 2-[4-(9-oxo-10-phenyl-10H-phenanthren-3-yl)-6-(6-oxo-5-phenylphenanthridin-2-yl)-1,3,5-triazin-2-yl]-5-phenylphenanthridin-6-one

2-[4-(9-oxo-10-phenyl-10H-phenanthren-3-yl)-6-(6-oxo-5-phenylphenanthridin-2-yl)-1,3,5-triazin-2-yl]-5-phenylphenanthridin-6-one (PubChem CID 171591026) has the molecular formula C61H37N5O3 and a molecular weight of 888.00 g/mol. Its IUPAC name is 2-[4-(9-oxo-10-phenyl-10H-phenanthren-3-yl)-6-(6-oxo-5-phenylphenanthridin-2-yl)-1,3,5-triazin-2-yl]-5-phenylphenanthridin-6-one.

Molecular Properties

Compound Name2-[4-(9-oxo-10-phenyl-10H-phenanthren-3-yl)-6-(6-oxo-5-phenylphenanthridin-2-yl)-1,3,5-triazin-2-yl]-5-phenylphenanthridin-6-one
PubChem CID171591026
Molecular FormulaC61H37N5O3
Molecular Weight888.00 g/mol
Exact Mass887.29
IUPAC Name2-[4-(9-oxo-10-phenyl-10H-phenanthren-3-yl)-6-(6-oxo-5-phenylphenanthridin-2-yl)-1,3,5-triazin-2-yl]-5-phenylphenanthridin-6-one
SMILESO=C1c2ccccc2-c2cc(-c3nc(-c4ccc5c(c4)c4ccccc4c(=O)n5-c4ccccc4)nc(-c4ccc5c(c4)c4ccccc4c(=O)n5-c4ccccc4)n3)ccc2C1c1ccccc1
InChIInChI=1S/C61H37N5O3/c67-56-47-25-13-10-22-43(47)50-34-38(28-31-46(50)55(56)37-16-4-1-5-17-37)57-62-58(39-29-32-53-51(35-39)44-23-11-14-26-48(44)60(68)65(53)41-18-6-2-7-19-41)64-59(63-57)40-30-33-54-52(36-40)45-24-12-15-27-49(45)61(69)66(54)42-20-8-3-9-21-42/h1-36,55H
InChIKeyXOSGIPHTZDDJCH-UHFFFAOYSA-N
XLogP12.78
TPSA99.74 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms69
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500888.00
LogP ≤ 512.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

9-phenyl-3-[9-[4-[8-(9-phenylcarbazol-3-yl)dibenzofuran-1-yl]-6-(9-phenyl-9H-fluoren-3-yl)-1,3,5-triazin-2-yl]dibenzofuran-2-yl]carbazole
CID 167377397
2-phenyl-7-[3-(9-phenylcarbazol-3-yl)-9H-fluoren-9-yl]pyrido[1,2-a][1,3,5]triazin-4-one
CID 165167468
3-(9-phenyl-9H-fluoren-3-yl)-9-(4-phenylphenyl)carbazole
CID 170253658
3-[4-naphthalen-1-yl-6-(9-phenylcarbazol-3-yl)-1,3,5-triazin-2-yl]-9-phenylcarbazole
CID 167378833
9-phenyl-3-[3-(9-phenylcarbazol-3-yl)-9H-fluoren-9-yl]carbazole
CID 118423662
3-[9-[6-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]dibenzofuran-4-yl]-9H-fluoren-3-yl]-9-phenylcarbazole
CID 144782080
1-[4-[3,6-bis(9-phenylcarbazol-3-yl)carbazol-9-yl]phenyl]-3-[4-[3-(9-phenylcarbazol-3-yl)-6-(9-phenyl-9H-fluoren-3-yl)carbazol-9-yl]phenyl]benzo[f]quinazoline
CID 126632834
3-[4-[(9R)-3-(3-carbazol-9-ylphenyl)-9H-fluoren-9-yl]phenyl]-9-(4-phenylphenyl)carbazole
CID 170074676
6-(9-phenylcarbazol-3-yl)-1-(9-phenyl-9H-fluoren-3-yl)xanthen-9-one
CID 135232595
2-phenyl-5-(3-triphenylen-2-ylphenyl)phenanthridin-6-one
CID 142451944
3-[4-[4-[11-(4,6-diphenyl-1,3,5-triazin-2-yl)-4-pentacyclo[6.6.6.02,7.09,14.015,20]icosa-2(7),3,5,9(14),10,12,15,17,19-nonaenyl]-6-phenyl-1,3,5-triazin-2-yl]phenyl]-9-phenylcarbazole
CID 165151703
5-[4-[4-naphthalen-1-yl-6-(9-phenylcarbazol-3-yl)-1,3,5-triazin-2-yl]phenyl]benzo[b]carbazole
CID 146621053

Frequently Asked Questions

What is the IUPAC name of 2-[4-(9-oxo-10-phenyl-10H-phenanthren-3-yl)-6-(6-oxo-5-phenylphenanthridin-2-yl)-1,3,5-triazin-2-yl]-5-phenylphenanthridin-6-one?
The IUPAC name of 2-[4-(9-oxo-10-phenyl-10H-phenanthren-3-yl)-6-(6-oxo-5-phenylphenanthridin-2-yl)-1,3,5-triazin-2-yl]-5-phenylphenanthridin-6-one (CID 171591026) is 2-[4-(9-oxo-10-phenyl-10H-phenanthren-3-yl)-6-(6-oxo-5-phenylphenanthridin-2-yl)-1,3,5-triazin-2-yl]-5-phenylphenanthridin-6-one.
What is the SMILES notation for 2-[4-(9-oxo-10-phenyl-10H-phenanthren-3-yl)-6-(6-oxo-5-phenylphenanthridin-2-yl)-1,3,5-triazin-2-yl]-5-phenylphenanthridin-6-one?
The canonical SMILES for 2-[4-(9-oxo-10-phenyl-10H-phenanthren-3-yl)-6-(6-oxo-5-phenylphenanthridin-2-yl)-1,3,5-triazin-2-yl]-5-phenylphenanthridin-6-one is O=C1c2ccccc2-c2cc(-c3nc(-c4ccc5c(c4)c4ccccc4c(=O)n5-c4ccccc4)nc(-c4ccc5c(c4)c4ccccc4c(=O)n5-c4ccccc4)n3)ccc2C1c1ccccc1.
What is the InChIKey of 2-[4-(9-oxo-10-phenyl-10H-phenanthren-3-yl)-6-(6-oxo-5-phenylphenanthridin-2-yl)-1,3,5-triazin-2-yl]-5-phenylphenanthridin-6-one?
The InChIKey is XOSGIPHTZDDJCH-UHFFFAOYSA-N. The full InChI is InChI=1S/C61H37N5O3/c67-56-47-25-13-10-22-43(47)50-34-38(28-31-46(50)55(56)37-16-4-1-5-17-37)57-62-58(39-29-32-53-51(35-39)44-23-11-14-26-48(44)60(68)65(53)41-18-6-2-7-19-41)64-59(63-57)40-30-33-54-52(36-40)45-24-12-15-27-49(45)61(69)66(54)42-20-8-3-9-21-42/h1-36,55H.
What are the key properties of 2-[4-(9-oxo-10-phenyl-10H-phenanthren-3-yl)-6-(6-oxo-5-phenylphenanthridin-2-yl)-1,3,5-triazin-2-yl]-5-phenylphenanthridin-6-one?
2-[4-(9-oxo-10-phenyl-10H-phenanthren-3-yl)-6-(6-oxo-5-phenylphenanthridin-2-yl)-1,3,5-triazin-2-yl]-5-phenylphenanthridin-6-one has a molecular weight of 888.00 g/mol, XLogP of 12.78, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(9-oxo-10-phenyl-10H-phenanthren-3-yl)-6-(6-oxo-5-phenylphenanthridin-2-yl)-1,3,5-triazin-2-yl]-5-phenylphenanthridin-6-one is sourced from PubChem (CID 171591026), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).