[2,3,7-trimethoxy-5-methyl-1-(4-phenylphenyl)benzo[c]phenanthridin-5-ium-8-yl]methanol

C34H30NO4+ — CID 58064977

IUPAC[2,3,7-trimethoxy-5-methyl-1-(4-phenylphenyl)benzo[c]phenanthridin-5-ium-8-yl]methanol
SMILESCOc1cc2c(ccc3c4ccc(CO)c(OC)c4c[n+](C)c23)c(-c2ccc(-c3ccccc3)cc2)c1OC
InChIInChI=1S/C34H30NO4/c1-35-19-29-25(15-14-24(20-36)33(29)38-3)27-17-16-26-28(32(27)35)18-30(37-2)34(39-4)31(26)23-12-10-22(11-13-23)21-8-6-5-7-9-21/h5-19,36H,20H2,1-4H3/q+1
InChIKeyPQFJRDKOMLQFFI-UHFFFAOYSA-N
MW516.62 g/mol
LogP6.82
Rot. Bonds6

About [2,3,7-trimethoxy-5-methyl-1-(4-phenylphenyl)benzo[c]phenanthridin-5-ium-8-yl]methanol

[2,3,7-trimethoxy-5-methyl-1-(4-phenylphenyl)benzo[c]phenanthridin-5-ium-8-yl]methanol (PubChem CID 58064977) has the molecular formula C34H30NO4+ and a molecular weight of 516.62 g/mol. Its IUPAC name is [2,3,7-trimethoxy-5-methyl-1-(4-phenylphenyl)benzo[c]phenanthridin-5-ium-8-yl]methanol.

Molecular Properties

Compound Name[2,3,7-trimethoxy-5-methyl-1-(4-phenylphenyl)benzo[c]phenanthridin-5-ium-8-yl]methanol
PubChem CID58064977
Molecular FormulaC34H30NO4+
Molecular Weight516.62 g/mol
Exact Mass516.22
IUPAC Name[2,3,7-trimethoxy-5-methyl-1-(4-phenylphenyl)benzo[c]phenanthridin-5-ium-8-yl]methanol
SMILESCOc1cc2c(ccc3c4ccc(CO)c(OC)c4c[n+](C)c23)c(-c2ccc(-c3ccccc3)cc2)c1OC
InChIInChI=1S/C34H30NO4/c1-35-19-29-25(15-14-24(20-36)33(29)38-3)27-17-16-26-28(32(27)35)18-30(37-2)34(39-4)31(26)23-12-10-22(11-13-23)21-8-6-5-7-9-21/h5-19,36H,20H2,1-4H3/q+1
InChIKeyPQFJRDKOMLQFFI-UHFFFAOYSA-N
XLogP6.82
TPSA51.80 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500516.62
LogP ≤ 56.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

(2,3-dimethoxy-5-methyl-1-phenyl-7-propan-2-yloxybenzo[c]phenanthridin-5-ium-8-yl)methanol
CID 58064918
N,N-dimethyl-4-(2,3,7,8-tetramethoxy-5-methylbenzo[c]phenanthridin-5-ium-1-yl)aniline
CID 46846784
[11-(hydroxymethyl)-3,4-dimethoxy-13-(4-phenylphenyl)isoquinolino[2,1-b]isoquinolin-7-ium-10-yl]methanol
CID 66602929
1-benzyl-3,7,8-trimethoxy-2,5-dimethylbenzo[c]phenanthridin-5-ium
CID 70875923
[1-methoxy-12-methyl-3-(4-phenylphenyl)-[1,3]benzodioxolo[5,6-c]phenanthridin-12-ium-2-yl]methanol
CID 58064905
9-benzyl-2,3,7,8-tetramethoxy-5-methylbenzo[c]phenanthridin-5-ium
CID 70875920
(1,5-dimethoxynaphthalen-2-yl)methanol
CID 117310761
2,3-dimethoxy-9,10-diphenylphenanthrene
CID 86084534
2,3,7,8-tetramethoxy-1-(4-phenylphenyl)-5,6-dihydrobenzo[c]phenanthridine
CID 70875912
7,8-dimethoxy-5-methylbenzo[c]phenanthridin-5-ium-2,3-diol chloride
CID 25164618
[4-methoxy-3-phenyl-2-(trifluoromethyl)phenyl]methanol
CID 91500100
2,3,10,11-tetramethoxy-8-methyl-12-(4-phenylphenyl)isoquinolino[2,1-b]isoquinolin-7-ium
CID 71456824

Frequently Asked Questions

What is the IUPAC name of [2,3,7-trimethoxy-5-methyl-1-(4-phenylphenyl)benzo[c]phenanthridin-5-ium-8-yl]methanol?
The IUPAC name of [2,3,7-trimethoxy-5-methyl-1-(4-phenylphenyl)benzo[c]phenanthridin-5-ium-8-yl]methanol (CID 58064977) is [2,3,7-trimethoxy-5-methyl-1-(4-phenylphenyl)benzo[c]phenanthridin-5-ium-8-yl]methanol.
What is the SMILES notation for [2,3,7-trimethoxy-5-methyl-1-(4-phenylphenyl)benzo[c]phenanthridin-5-ium-8-yl]methanol?
The canonical SMILES for [2,3,7-trimethoxy-5-methyl-1-(4-phenylphenyl)benzo[c]phenanthridin-5-ium-8-yl]methanol is COc1cc2c(ccc3c4ccc(CO)c(OC)c4c[n+](C)c23)c(-c2ccc(-c3ccccc3)cc2)c1OC.
What is the InChIKey of [2,3,7-trimethoxy-5-methyl-1-(4-phenylphenyl)benzo[c]phenanthridin-5-ium-8-yl]methanol?
The InChIKey is PQFJRDKOMLQFFI-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H30NO4/c1-35-19-29-25(15-14-24(20-36)33(29)38-3)27-17-16-26-28(32(27)35)18-30(37-2)34(39-4)31(26)23-12-10-22(11-13-23)21-8-6-5-7-9-21/h5-19,36H,20H2,1-4H3/q+1.
What are the key properties of [2,3,7-trimethoxy-5-methyl-1-(4-phenylphenyl)benzo[c]phenanthridin-5-ium-8-yl]methanol?
[2,3,7-trimethoxy-5-methyl-1-(4-phenylphenyl)benzo[c]phenanthridin-5-ium-8-yl]methanol has a molecular weight of 516.62 g/mol, XLogP of 6.82, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2,3,7-trimethoxy-5-methyl-1-(4-phenylphenyl)benzo[c]phenanthridin-5-ium-8-yl]methanol is sourced from PubChem (CID 58064977), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).