2-[3-[4-[3-(3,4-dihydrocarbazol-9-yl)phenyl]-2-phenyl-1,6-dihydropyrimidin-1-ium-6-yl]phenyl]-6,10-diphenyl-5,6-dihydrophenanthridine

C59H45N4+ — CID 163863909

IUPAC2-[3-[4-[3-(3,4-dihydrocarbazol-9-yl)phenyl]-2-phenyl-1,6-dihydropyrimidin-1-ium-6-yl]phenyl]-6,10-diphenyl-5,6-dihydrophenanthridine
SMILESC1=Cc2c(c3ccccc3n2-c2cccc(C3=CC(c4cccc(-c5ccc6c(c5)-c5c(-c7ccccc7)cccc5C(c5ccccc5)N6)c4)[NH2+]C(c4ccccc4)=N3)c2)CC1
InChIInChI=1S/C59H44N4/c1-4-17-39(18-5-1)47-29-16-30-50-57(47)51-37-43(33-34-52(51)60-58(50)40-19-6-2-7-20-40)42-23-14-24-44(35-42)53-38-54(62-59(61-53)41-21-8-3-9-22-41)45-25-15-26-46(36-45)63-55-31-12-10-27-48(55)49-28-11-13-32-56(49)63/h1-10,12-27,29-38,53,58,60H,11,28H2,(H,61,62)/p+1
InChIKeyPEYDITWRVFLPSU-UHFFFAOYSA-O
MW810.04 g/mol
LogP13.21
Rot. Bonds7

About 2-[3-[4-[3-(3,4-dihydrocarbazol-9-yl)phenyl]-2-phenyl-1,6-dihydropyrimidin-1-ium-6-yl]phenyl]-6,10-diphenyl-5,6-dihydrophenanthridine

2-[3-[4-[3-(3,4-dihydrocarbazol-9-yl)phenyl]-2-phenyl-1,6-dihydropyrimidin-1-ium-6-yl]phenyl]-6,10-diphenyl-5,6-dihydrophenanthridine (PubChem CID 163863909) has the molecular formula C59H45N4+ and a molecular weight of 810.04 g/mol. Its IUPAC name is 2-[3-[4-[3-(3,4-dihydrocarbazol-9-yl)phenyl]-2-phenyl-1,6-dihydropyrimidin-1-ium-6-yl]phenyl]-6,10-diphenyl-5,6-dihydrophenanthridine.

Molecular Properties

Compound Name2-[3-[4-[3-(3,4-dihydrocarbazol-9-yl)phenyl]-2-phenyl-1,6-dihydropyrimidin-1-ium-6-yl]phenyl]-6,10-diphenyl-5,6-dihydrophenanthridine
PubChem CID163863909
Molecular FormulaC59H45N4+
Molecular Weight810.04 g/mol
Exact Mass809.36
IUPAC Name2-[3-[4-[3-(3,4-dihydrocarbazol-9-yl)phenyl]-2-phenyl-1,6-dihydropyrimidin-1-ium-6-yl]phenyl]-6,10-diphenyl-5,6-dihydrophenanthridine
SMILESC1=Cc2c(c3ccccc3n2-c2cccc(C3=CC(c4cccc(-c5ccc6c(c5)-c5c(-c7ccccc7)cccc5C(c5ccccc5)N6)c4)[NH2+]C(c4ccccc4)=N3)c2)CC1
InChIInChI=1S/C59H44N4/c1-4-17-39(18-5-1)47-29-16-30-50-57(47)51-37-43(33-34-52(51)60-58(50)40-19-6-2-7-20-40)42-23-14-24-44(35-42)53-38-54(62-59(61-53)41-21-8-3-9-22-41)45-25-15-26-46(36-45)63-55-31-12-10-27-48(55)49-28-11-13-32-56(49)63/h1-10,12-27,29-38,53,58,60H,11,28H2,(H,61,62)/p+1
InChIKeyPEYDITWRVFLPSU-UHFFFAOYSA-O
XLogP13.21
TPSA45.93 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms63
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500810.04
LogP ≤ 513.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze 2-[3-[4-[3-(3,4-dihydrocarbazol-9-yl)phenyl]-2-phenyl-1,6-dihydropyrimidin-1-ium-6-yl]phenyl]-6,10-diphenyl-5,6-dihydrophenanthridine with MolForge

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Related Compounds

N-[4-[3-(3,4-dihydrocarbazol-9-yl)phenyl]phenyl]-4-phenylaniline
CID 146356785
5,11-bis(3-phenylphenyl)-7,8-dihydroindolo[3,2-b]carbazole
CID 123303994
9-(4-phenylphenyl)-3-[9-(3-phenylphenyl)-5,6-dihydrocarbazol-2-yl]carbazole
CID 123902449
9-[3-(1,3,5-triazin-2-yl)phenyl]-3,4-dihydrocarbazole
CID 175358566
6-[3-(4-methylphenyl)phenyl]-9-(3-phenylphenyl)-3,4-dihydrocarbazole
CID 144639948
9-[3-[3-[4,6-di(dibenzofuran-3-yl)-1,3,5-triazin-2-yl]phenyl]phenyl]-3,4-dihydrocarbazole
CID 174291367
2-(6-carbazol-9-yl-3,4-dihydrocarbazol-9-yl)-9-[3-(3-phenylphenyl)phenyl]carbazole
CID 170372272
4-[4-(2,6-diphenylpyrimidin-4-yl)phenyl]-9-[3-(9-phenyl-5,6-dihydrocarbazol-4-yl)phenyl]carbazole
CID 139456072
9-phenyl-1-[3-phenyl-5-[3-(9-phenyl-5,6-dihydrocarbazol-1-yl)phenyl]phenyl]carbazole
CID 71135736
9-[4-[3-[4-(3,4-dihydrocarbazol-9-yl)phenyl]-2,4,6-trifluoro-5-phenylphenyl]phenyl]carbazole
CID 142867828
9-[6-[6-(2,6-diphenyl-1,2-dihydro-1,3,5-triazin-4-yl)dibenzofuran-4-yl]dibenzofuran-3-yl]-3,4-dihydrocarbazole
CID 166962458
5-[3-[3-(8,9-dihydropyrido[3,2-b]indol-5-yl)phenyl]phenyl]pyrido[3,2-b]indole
CID 154556268

Frequently Asked Questions

What is the IUPAC name of 2-[3-[4-[3-(3,4-dihydrocarbazol-9-yl)phenyl]-2-phenyl-1,6-dihydropyrimidin-1-ium-6-yl]phenyl]-6,10-diphenyl-5,6-dihydrophenanthridine?
The IUPAC name of 2-[3-[4-[3-(3,4-dihydrocarbazol-9-yl)phenyl]-2-phenyl-1,6-dihydropyrimidin-1-ium-6-yl]phenyl]-6,10-diphenyl-5,6-dihydrophenanthridine (CID 163863909) is 2-[3-[4-[3-(3,4-dihydrocarbazol-9-yl)phenyl]-2-phenyl-1,6-dihydropyrimidin-1-ium-6-yl]phenyl]-6,10-diphenyl-5,6-dihydrophenanthridine.
What is the SMILES notation for 2-[3-[4-[3-(3,4-dihydrocarbazol-9-yl)phenyl]-2-phenyl-1,6-dihydropyrimidin-1-ium-6-yl]phenyl]-6,10-diphenyl-5,6-dihydrophenanthridine?
The canonical SMILES for 2-[3-[4-[3-(3,4-dihydrocarbazol-9-yl)phenyl]-2-phenyl-1,6-dihydropyrimidin-1-ium-6-yl]phenyl]-6,10-diphenyl-5,6-dihydrophenanthridine is C1=Cc2c(c3ccccc3n2-c2cccc(C3=CC(c4cccc(-c5ccc6c(c5)-c5c(-c7ccccc7)cccc5C(c5ccccc5)N6)c4)[NH2+]C(c4ccccc4)=N3)c2)CC1.
What is the InChIKey of 2-[3-[4-[3-(3,4-dihydrocarbazol-9-yl)phenyl]-2-phenyl-1,6-dihydropyrimidin-1-ium-6-yl]phenyl]-6,10-diphenyl-5,6-dihydrophenanthridine?
The InChIKey is PEYDITWRVFLPSU-UHFFFAOYSA-O. The full InChI is InChI=1S/C59H44N4/c1-4-17-39(18-5-1)47-29-16-30-50-57(47)51-37-43(33-34-52(51)60-58(50)40-19-6-2-7-20-40)42-23-14-24-44(35-42)53-38-54(62-59(61-53)41-21-8-3-9-22-41)45-25-15-26-46(36-45)63-55-31-12-10-27-48(55)49-28-11-13-32-56(49)63/h1-10,12-27,29-38,53,58,60H,11,28H2,(H,61,62)/p+1.
What are the key properties of 2-[3-[4-[3-(3,4-dihydrocarbazol-9-yl)phenyl]-2-phenyl-1,6-dihydropyrimidin-1-ium-6-yl]phenyl]-6,10-diphenyl-5,6-dihydrophenanthridine?
2-[3-[4-[3-(3,4-dihydrocarbazol-9-yl)phenyl]-2-phenyl-1,6-dihydropyrimidin-1-ium-6-yl]phenyl]-6,10-diphenyl-5,6-dihydrophenanthridine has a molecular weight of 810.04 g/mol, XLogP of 13.21, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[4-[3-(3,4-dihydrocarbazol-9-yl)phenyl]-2-phenyl-1,6-dihydropyrimidin-1-ium-6-yl]phenyl]-6,10-diphenyl-5,6-dihydrophenanthridine is sourced from PubChem (CID 163863909), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).