7-[4-(2,4-diphenyl-1,6-dihydropyrimidin-6-yl)phenyl]-3-phenanthren-3-ylbenzo[c]carbazole

C52H35N3 — CID 137214899

IUPAC7-[4-(2,4-diphenyl-1,6-dihydropyrimidin-6-yl)phenyl]-3-phenanthren-3-ylbenzo[c]carbazole
SMILESC1=C(c2ccccc2)N=C(c2ccccc2)NC1c1ccc(-n2c3ccccc3c3c4ccc(-c5ccc6ccc7ccccc7c6c5)cc4ccc32)cc1
InChIInChI=1S/C52H35N3/c1-3-12-36(13-4-1)47-33-48(54-52(53-47)38-14-5-2-6-15-38)37-23-27-42(28-24-37)55-49-18-10-9-17-45(49)51-44-29-25-39(31-41(44)26-30-50(51)55)40-22-21-35-20-19-34-11-7-8-16-43(34)46(35)32-40/h1-33,48H,(H,53,54)
InChIKeyDDOFCXNKCXVWKU-UHFFFAOYSA-N
MW701.87 g/mol
LogP13.04
Rot. Bonds5

About 7-[4-(2,4-diphenyl-1,6-dihydropyrimidin-6-yl)phenyl]-3-phenanthren-3-ylbenzo[c]carbazole

7-[4-(2,4-diphenyl-1,6-dihydropyrimidin-6-yl)phenyl]-3-phenanthren-3-ylbenzo[c]carbazole (PubChem CID 137214899) has the molecular formula C52H35N3 and a molecular weight of 701.87 g/mol. Its IUPAC name is 7-[4-(2,4-diphenyl-1,6-dihydropyrimidin-6-yl)phenyl]-3-phenanthren-3-ylbenzo[c]carbazole.

Molecular Properties

Compound Name7-[4-(2,4-diphenyl-1,6-dihydropyrimidin-6-yl)phenyl]-3-phenanthren-3-ylbenzo[c]carbazole
PubChem CID137214899
Molecular FormulaC52H35N3
Molecular Weight701.87 g/mol
Exact Mass701.28
IUPAC Name7-[4-(2,4-diphenyl-1,6-dihydropyrimidin-6-yl)phenyl]-3-phenanthren-3-ylbenzo[c]carbazole
SMILESC1=C(c2ccccc2)N=C(c2ccccc2)NC1c1ccc(-n2c3ccccc3c3c4ccc(-c5ccc6ccc7ccccc7c6c5)cc4ccc32)cc1
InChIInChI=1S/C52H35N3/c1-3-12-36(13-4-1)47-33-48(54-52(53-47)38-14-5-2-6-15-38)37-23-27-42(28-24-37)55-49-18-10-9-17-45(49)51-44-29-25-39(31-41(44)26-30-50(51)55)40-22-21-35-20-19-34-11-7-8-16-43(34)46(35)32-40/h1-33,48H,(H,53,54)
InChIKeyDDOFCXNKCXVWKU-UHFFFAOYSA-N
XLogP13.04
TPSA29.32 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms55
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500701.87
LogP ≤ 513.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

7-[4-(4,6-diphenyl-1,6-dihydropyrimidin-2-yl)phenyl]-3-phenanthren-2-ylbenzo[c]carbazole
CID 137214905
7-[3-benzo[c]carbazol-7-yl-5-[2-phenyl-6-(4-phenylphenyl)-1,6-dihydropyrimidin-4-yl]phenyl]benzo[c]carbazole
CID 137239721
7-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-3-phenanthren-3-ylbenzo[c]carbazole
CID 131979639
10-[4-[4-(2,6-diphenyl-1,6-dihydropyrimidin-4-yl)phenyl]phenyl]-10,14,21-triazapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(21),2,4,6,8,11,13,15,17,19-decaene
CID 163455367
7-phenyl-3-(7-phenylbenzo[c]carbazol-10-yl)benzo[c]carbazole
CID 130351055
7-naphthalen-2-yl-2-phenanthren-2-ylbenzo[c]carbazole
CID 130351506
3-(7-naphthalen-1-ylbenzo[c]carbazol-2-yl)-7-(4-phenylphenyl)benzo[c]carbazole
CID 130351412
7-[4-(2,6-diphenyl-1,2-dihydro-1,3,5-triazin-4-yl)phenyl]-2-(6-naphthalen-1-ylnaphthalen-2-yl)benzo[c]carbazole
CID 137214902
7-phenyl-3-(7-phenylbenzo[c]carbazol-10-yl)benzo[c]carbazole;7-phenyl-2-(7-phenylbenzo[g]carbazol-9-yl)benzo[c]carbazole;7-phenyl-3-(7-phenylbenzo[g]carbazol-9-yl)benzo[c]carbazole
CID 159885247
2-phenanthren-9-yl-7-(4-phenylphenyl)benzo[c]carbazole
CID 130351286
2-(7-naphthalen-1-ylbenzo[c]carbazol-3-yl)-7-(4-phenylphenyl)benzo[c]carbazole;7-phenyl-2-(7-phenylbenzo[c]carbazol-10-yl)benzo[c]carbazole
CID 160886256
7-(2,6-diphenyl-1,2-dihydro-1,3,5-triazin-4-yl)-3-(6-naphthalen-1-ylnaphthalen-2-yl)benzo[c]carbazole
CID 137214911

Frequently Asked Questions

What is the IUPAC name of 7-[4-(2,4-diphenyl-1,6-dihydropyrimidin-6-yl)phenyl]-3-phenanthren-3-ylbenzo[c]carbazole?
The IUPAC name of 7-[4-(2,4-diphenyl-1,6-dihydropyrimidin-6-yl)phenyl]-3-phenanthren-3-ylbenzo[c]carbazole (CID 137214899) is 7-[4-(2,4-diphenyl-1,6-dihydropyrimidin-6-yl)phenyl]-3-phenanthren-3-ylbenzo[c]carbazole.
What is the SMILES notation for 7-[4-(2,4-diphenyl-1,6-dihydropyrimidin-6-yl)phenyl]-3-phenanthren-3-ylbenzo[c]carbazole?
The canonical SMILES for 7-[4-(2,4-diphenyl-1,6-dihydropyrimidin-6-yl)phenyl]-3-phenanthren-3-ylbenzo[c]carbazole is C1=C(c2ccccc2)N=C(c2ccccc2)NC1c1ccc(-n2c3ccccc3c3c4ccc(-c5ccc6ccc7ccccc7c6c5)cc4ccc32)cc1.
What is the InChIKey of 7-[4-(2,4-diphenyl-1,6-dihydropyrimidin-6-yl)phenyl]-3-phenanthren-3-ylbenzo[c]carbazole?
The InChIKey is DDOFCXNKCXVWKU-UHFFFAOYSA-N. The full InChI is InChI=1S/C52H35N3/c1-3-12-36(13-4-1)47-33-48(54-52(53-47)38-14-5-2-6-15-38)37-23-27-42(28-24-37)55-49-18-10-9-17-45(49)51-44-29-25-39(31-41(44)26-30-50(51)55)40-22-21-35-20-19-34-11-7-8-16-43(34)46(35)32-40/h1-33,48H,(H,53,54).
What are the key properties of 7-[4-(2,4-diphenyl-1,6-dihydropyrimidin-6-yl)phenyl]-3-phenanthren-3-ylbenzo[c]carbazole?
7-[4-(2,4-diphenyl-1,6-dihydropyrimidin-6-yl)phenyl]-3-phenanthren-3-ylbenzo[c]carbazole has a molecular weight of 701.87 g/mol, XLogP of 13.04, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[4-(2,4-diphenyl-1,6-dihydropyrimidin-6-yl)phenyl]-3-phenanthren-3-ylbenzo[c]carbazole is sourced from PubChem (CID 137214899), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).