9-[6-(3-triphenylen-2-ylphenyl)-1,2,3,4-tetrahydropyrimidin-2-yl]carbazole

C40H29N3 — CID 122697540

IUPAC9-[6-(3-triphenylen-2-ylphenyl)-1,2,3,4-tetrahydropyrimidin-2-yl]carbazole
SMILESC1=C(c2cccc(-c3ccc4c5ccccc5c5ccccc5c4c3)c2)NC(n2c3ccccc3c3ccccc32)NC1
InChIInChI=1S/C40H29N3/c1-2-14-31-29(12-1)30-13-3-4-15-32(30)36-25-27(20-21-33(31)36)26-10-9-11-28(24-26)37-22-23-41-40(42-37)43-38-18-7-5-16-34(38)35-17-6-8-19-39(35)43/h1-22,24-25,40-42H,23H2
InChIKeyZJLXXCLWHROCKH-UHFFFAOYSA-N
MW551.69 g/mol
LogP9.61
Rot. Bonds3

About 9-[6-(3-triphenylen-2-ylphenyl)-1,2,3,4-tetrahydropyrimidin-2-yl]carbazole

9-[6-(3-triphenylen-2-ylphenyl)-1,2,3,4-tetrahydropyrimidin-2-yl]carbazole (PubChem CID 122697540) has the molecular formula C40H29N3 and a molecular weight of 551.69 g/mol. Its IUPAC name is 9-[6-(3-triphenylen-2-ylphenyl)-1,2,3,4-tetrahydropyrimidin-2-yl]carbazole.

Molecular Properties

Compound Name9-[6-(3-triphenylen-2-ylphenyl)-1,2,3,4-tetrahydropyrimidin-2-yl]carbazole
PubChem CID122697540
Molecular FormulaC40H29N3
Molecular Weight551.69 g/mol
Exact Mass551.24
IUPAC Name9-[6-(3-triphenylen-2-ylphenyl)-1,2,3,4-tetrahydropyrimidin-2-yl]carbazole
SMILESC1=C(c2cccc(-c3ccc4c5ccccc5c5ccccc5c4c3)c2)NC(n2c3ccccc3c3ccccc32)NC1
InChIInChI=1S/C40H29N3/c1-2-14-31-29(12-1)30-13-3-4-15-32(30)36-25-27(20-21-33(31)36)26-10-9-11-28(24-26)37-22-23-41-40(42-37)43-38-18-7-5-16-34(38)35-17-6-8-19-39(35)43/h1-22,24-25,40-42H,23H2
InChIKeyZJLXXCLWHROCKH-UHFFFAOYSA-N
XLogP9.61
TPSA28.99 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500551.69
LogP ≤ 59.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-phenyl-7-(3-phenylphenyl)triphenylene
CID 140787387
5-(3-triphenylen-2-ylphenyl)-1-azapentacyclo[10.6.1.02,7.08,19.013,18]nonadeca-2(7),3,5,8,10,12(19),13,15,17-nonaene
CID 122469733
9-(3-triphenylen-2-ylphenyl)carbazole
CID 88924379
2-[3-[3-(3-phenylphenyl)phenyl]-5-[3-(4-phenylphenyl)phenyl]phenyl]triphenylene
CID 167425257
2-(9-phenylcarbazol-3-yl)-9-(triazetidin-4-yl)carbazole
CID 126699826
9-(6-naphtho[1,2-b][1]benzothiol-10-yl-4-phenyl-1,2,3,4-tetrahydropyrimidin-2-yl)-2-phenylcarbazole
CID 144601362
9-[3-(7-phenyltriphenylen-2-yl)phenyl]carbazole
CID 174278174
3,6-diphenyl-9-[3-[3-(3-triphenylen-2-ylphenyl)phenyl]phenyl]carbazole;3-phenyl-9-[3-[3-(3-triphenylen-2-ylphenyl)phenyl]phenyl]carbazole
CID 160984322
2-[3,5-bis(3,5-diphenylphenyl)phenyl]triphenylene
CID 167425355
10-(3-triphenylen-2-ylphenyl)-1-azapentacyclo[10.7.1.02,7.08,20.013,18]icosa-2,4,6,8,10,12(20),13,15,17-nonaen-19-one
CID 142451987
10-triphenylen-2-yl-1-azapentacyclo[10.6.1.02,7.08,19.013,18]nonadeca-2,4,6,8,10,12(19),13,15,17-nonaene
CID 152828281
3-[9-(4,6-diphenyl-1,2-dihydropyridin-2-yl)carbazol-3-yl]-9-triphenylen-2-ylcarbazole
CID 146280207

Frequently Asked Questions

What is the IUPAC name of 9-[6-(3-triphenylen-2-ylphenyl)-1,2,3,4-tetrahydropyrimidin-2-yl]carbazole?
The IUPAC name of 9-[6-(3-triphenylen-2-ylphenyl)-1,2,3,4-tetrahydropyrimidin-2-yl]carbazole (CID 122697540) is 9-[6-(3-triphenylen-2-ylphenyl)-1,2,3,4-tetrahydropyrimidin-2-yl]carbazole.
What is the SMILES notation for 9-[6-(3-triphenylen-2-ylphenyl)-1,2,3,4-tetrahydropyrimidin-2-yl]carbazole?
The canonical SMILES for 9-[6-(3-triphenylen-2-ylphenyl)-1,2,3,4-tetrahydropyrimidin-2-yl]carbazole is C1=C(c2cccc(-c3ccc4c5ccccc5c5ccccc5c4c3)c2)NC(n2c3ccccc3c3ccccc32)NC1.
What is the InChIKey of 9-[6-(3-triphenylen-2-ylphenyl)-1,2,3,4-tetrahydropyrimidin-2-yl]carbazole?
The InChIKey is ZJLXXCLWHROCKH-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H29N3/c1-2-14-31-29(12-1)30-13-3-4-15-32(30)36-25-27(20-21-33(31)36)26-10-9-11-28(24-26)37-22-23-41-40(42-37)43-38-18-7-5-16-34(38)35-17-6-8-19-39(35)43/h1-22,24-25,40-42H,23H2.
What are the key properties of 9-[6-(3-triphenylen-2-ylphenyl)-1,2,3,4-tetrahydropyrimidin-2-yl]carbazole?
9-[6-(3-triphenylen-2-ylphenyl)-1,2,3,4-tetrahydropyrimidin-2-yl]carbazole has a molecular weight of 551.69 g/mol, XLogP of 9.61, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 9-[6-(3-triphenylen-2-ylphenyl)-1,2,3,4-tetrahydropyrimidin-2-yl]carbazole is sourced from PubChem (CID 122697540), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).