5-[1-[5-ethyl-2-phenanthren-9-yl-6-(4-phenylphenyl)-4,5-dihydropyrimidin-4-yl]dibenzothiophen-3-yl]benzo[b]carbazole

C60H41N3S — CID 155039700

IUPAC5-[1-[5-ethyl-2-phenanthren-9-yl-6-(4-phenylphenyl)-4,5-dihydropyrimidin-4-yl]dibenzothiophen-3-yl]benzo[b]carbazole
SMILESCCC1C(c2ccc(-c3ccccc3)cc2)=NC(c2cc3ccccc3c3ccccc23)=NC1c1cc(-n2c3ccccc3c3cc4ccccc4cc32)cc2sc3ccccc3c12
InChIInChI=1S/C60H41N3S/c1-2-44-58(39-30-28-38(29-31-39)37-16-4-3-5-17-37)61-60(51-33-42-20-8-9-21-45(42)46-22-10-11-23-47(46)51)62-59(44)52-35-43(36-56-57(52)49-25-13-15-27-55(49)64-56)63-53-26-14-12-24-48(53)50-32-40-18-6-7-19-41(40)34-54(50)63/h3-36,44,59H,2H2,1H3
InChIKeyXWXZPGCFWPSCMN-UHFFFAOYSA-N
MW836.08 g/mol
LogP16.30
Rot. Bonds6

About 5-[1-[5-ethyl-2-phenanthren-9-yl-6-(4-phenylphenyl)-4,5-dihydropyrimidin-4-yl]dibenzothiophen-3-yl]benzo[b]carbazole

5-[1-[5-ethyl-2-phenanthren-9-yl-6-(4-phenylphenyl)-4,5-dihydropyrimidin-4-yl]dibenzothiophen-3-yl]benzo[b]carbazole (PubChem CID 155039700) has the molecular formula C60H41N3S and a molecular weight of 836.08 g/mol. Its IUPAC name is 5-[1-[5-ethyl-2-phenanthren-9-yl-6-(4-phenylphenyl)-4,5-dihydropyrimidin-4-yl]dibenzothiophen-3-yl]benzo[b]carbazole.

Molecular Properties

Compound Name5-[1-[5-ethyl-2-phenanthren-9-yl-6-(4-phenylphenyl)-4,5-dihydropyrimidin-4-yl]dibenzothiophen-3-yl]benzo[b]carbazole
PubChem CID155039700
Molecular FormulaC60H41N3S
Molecular Weight836.08 g/mol
Exact Mass835.30
IUPAC Name5-[1-[5-ethyl-2-phenanthren-9-yl-6-(4-phenylphenyl)-4,5-dihydropyrimidin-4-yl]dibenzothiophen-3-yl]benzo[b]carbazole
SMILESCCC1C(c2ccc(-c3ccccc3)cc2)=NC(c2cc3ccccc3c3ccccc23)=NC1c1cc(-n2c3ccccc3c3cc4ccccc4cc32)cc2sc3ccccc3c12
InChIInChI=1S/C60H41N3S/c1-2-44-58(39-30-28-38(29-31-39)37-16-4-3-5-17-37)61-60(51-33-42-20-8-9-21-45(42)46-22-10-11-23-47(46)51)62-59(44)52-35-43(36-56-57(52)49-25-13-15-27-55(49)64-56)63-53-26-14-12-24-48(53)50-32-40-18-6-7-19-41(40)34-54(50)63/h3-36,44,59H,2H2,1H3
InChIKeyXWXZPGCFWPSCMN-UHFFFAOYSA-N
XLogP16.30
TPSA29.65 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms64
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500836.08
LogP ≤ 516.30
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

5-[4-(4-dibenzothiophen-3-yl-5-ethyl-6-phenyl-4,5-dihydropyrimidin-2-yl)dibenzofuran-2-yl]benzo[b]carbazole
CID 166698966
12-[3-(4-dibenzothiophen-1-yl-5-ethyl-6-naphthalen-1-yl-4,5-dihydropyrimidin-2-yl)naphtho[2,3-b][1]benzothiol-2-yl]-12-azapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4,6,8,10,13,15,17,19-decaene
CID 155034949
9-[3-carbazol-9-yl-5-[5-ethyl-2,4-bis(4-phenylphenyl)-4,5-dihydropyrimidin-6-yl]phenyl]carbazole
CID 155275464
5-[1-[4-dibenzofuran-1-yl-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]dibenzothiophen-3-yl]benzo[b]carbazole
CID 161186460
16-[3-[5-ethyl-4-phenyl-2-(4-phenylphenyl)-4,5-dihydropyrimidin-6-yl]naphthalen-1-yl]-12-naphthalen-2-yl-12,16-diazahexacyclo[11.11.0.02,11.03,8.015,23.017,22]tetracosa-1(13),2(11),3,5,7,9,14,17,19,21,23-undecaene
CID 155238353
5-[3-naphtho[1,2-b][1]benzothiol-6-yl-4-[6-phenyl-4-(4-phenylphenyl)-1,2-dihydro-1,3,5-triazin-2-yl]phenyl]benzo[b]carbazole
CID 155430320
5-[4-[4,6-bis(4-phenylphenyl)-1,3,5-triazin-2-yl]-3-dibenzothiophen-1-ylphenyl]benzo[b]carbazole
CID 155430250
12-[3-[5-ethyl-6-(9-phenylcarbazol-4-yl)-2-(4-phenylphenyl)-4,5-dihydropyrimidin-4-yl]dibenzofuran-4-yl]-12-azapentacyclo[11.8.0.02,11.04,9.014,19]henicosa-1(13),2,4,6,8,10,14,16,18,20-decaene
CID 167043642
5-[4-(5-ethyl-2,4-diphenyl-4,5-dihydropyrimidin-6-yl)naphthalen-1-yl]-3-phenylbenzo[b]carbazole
CID 154982215
2-(9-dibenzothiophen-1-yl-7-phenylcarbazol-3-yl)-5-phenylbenzo[b]carbazole
CID 167243474
10-naphtho[2,3-b][1]benzothiol-3-yl-15-(4-phenylphenyl)-10-azapentacyclo[11.8.0.03,11.04,9.016,21]henicosa-1,3(11),4,6,8,12,14,16,18,20-decaene
CID 154950979
N-dibenzothiophen-1-yl-5-phenyl-N-(4-phenylphenyl)benzo[b]carbazol-2-amine
CID 163581433

Frequently Asked Questions

What is the IUPAC name of 5-[1-[5-ethyl-2-phenanthren-9-yl-6-(4-phenylphenyl)-4,5-dihydropyrimidin-4-yl]dibenzothiophen-3-yl]benzo[b]carbazole?
The IUPAC name of 5-[1-[5-ethyl-2-phenanthren-9-yl-6-(4-phenylphenyl)-4,5-dihydropyrimidin-4-yl]dibenzothiophen-3-yl]benzo[b]carbazole (CID 155039700) is 5-[1-[5-ethyl-2-phenanthren-9-yl-6-(4-phenylphenyl)-4,5-dihydropyrimidin-4-yl]dibenzothiophen-3-yl]benzo[b]carbazole.
What is the SMILES notation for 5-[1-[5-ethyl-2-phenanthren-9-yl-6-(4-phenylphenyl)-4,5-dihydropyrimidin-4-yl]dibenzothiophen-3-yl]benzo[b]carbazole?
The canonical SMILES for 5-[1-[5-ethyl-2-phenanthren-9-yl-6-(4-phenylphenyl)-4,5-dihydropyrimidin-4-yl]dibenzothiophen-3-yl]benzo[b]carbazole is CCC1C(c2ccc(-c3ccccc3)cc2)=NC(c2cc3ccccc3c3ccccc23)=NC1c1cc(-n2c3ccccc3c3cc4ccccc4cc32)cc2sc3ccccc3c12.
What is the InChIKey of 5-[1-[5-ethyl-2-phenanthren-9-yl-6-(4-phenylphenyl)-4,5-dihydropyrimidin-4-yl]dibenzothiophen-3-yl]benzo[b]carbazole?
The InChIKey is XWXZPGCFWPSCMN-UHFFFAOYSA-N. The full InChI is InChI=1S/C60H41N3S/c1-2-44-58(39-30-28-38(29-31-39)37-16-4-3-5-17-37)61-60(51-33-42-20-8-9-21-45(42)46-22-10-11-23-47(46)51)62-59(44)52-35-43(36-56-57(52)49-25-13-15-27-55(49)64-56)63-53-26-14-12-24-48(53)50-32-40-18-6-7-19-41(40)34-54(50)63/h3-36,44,59H,2H2,1H3.
What are the key properties of 5-[1-[5-ethyl-2-phenanthren-9-yl-6-(4-phenylphenyl)-4,5-dihydropyrimidin-4-yl]dibenzothiophen-3-yl]benzo[b]carbazole?
5-[1-[5-ethyl-2-phenanthren-9-yl-6-(4-phenylphenyl)-4,5-dihydropyrimidin-4-yl]dibenzothiophen-3-yl]benzo[b]carbazole has a molecular weight of 836.08 g/mol, XLogP of 16.30, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[1-[5-ethyl-2-phenanthren-9-yl-6-(4-phenylphenyl)-4,5-dihydropyrimidin-4-yl]dibenzothiophen-3-yl]benzo[b]carbazole is sourced from PubChem (CID 155039700), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).