(5R)-5-[3-(5,6-dihydrophenanthren-9-yl)-5-(4,6-dimethyl-1,2,3,4-tetrahydropyrimidin-2-yl)phenyl]-2,4-diphenyl-1,2-dihydropyrrol-5-amine

C42H40N4 — CID 130180968

IUPAC(5R)-5-[3-(5,6-dihydrophenanthren-9-yl)-5-(4,6-dimethyl-1,2,3,4-tetrahydropyrimidin-2-yl)phenyl]-2,4-diphenyl-1,2-dihydropyrrol-5-amine
SMILESCC1=CC(C)NC(c2cc(-c3cc4ccccc4c4c3C=CCC4)cc([C@@]3(N)NC(c4ccccc4)C=C3c3ccccc3)c2)N1
InChIInChI=1S/C42H40N4/c1-27-21-28(2)45-41(44-27)33-22-32(38-25-31-17-9-10-18-35(31)36-19-11-12-20-37(36)38)23-34(24-33)42(43)39(29-13-5-3-6-14-29)26-40(46-42)30-15-7-4-8-16-30/h3-10,12-18,20-27,40-41,44-46H,11,19,43H2,1-2H3/t27?,40?,41?,42-/m1/s1
InChIKeyMFMDJYXNJWRFAA-HCGMAJBXSA-N
MW600.81 g/mol
LogP8.49
Rot. Bonds5

About (5R)-5-[3-(5,6-dihydrophenanthren-9-yl)-5-(4,6-dimethyl-1,2,3,4-tetrahydropyrimidin-2-yl)phenyl]-2,4-diphenyl-1,2-dihydropyrrol-5-amine

(5R)-5-[3-(5,6-dihydrophenanthren-9-yl)-5-(4,6-dimethyl-1,2,3,4-tetrahydropyrimidin-2-yl)phenyl]-2,4-diphenyl-1,2-dihydropyrrol-5-amine (PubChem CID 130180968) has the molecular formula C42H40N4 and a molecular weight of 600.81 g/mol. Its IUPAC name is (5R)-5-[3-(5,6-dihydrophenanthren-9-yl)-5-(4,6-dimethyl-1,2,3,4-tetrahydropyrimidin-2-yl)phenyl]-2,4-diphenyl-1,2-dihydropyrrol-5-amine.

Molecular Properties

Compound Name(5R)-5-[3-(5,6-dihydrophenanthren-9-yl)-5-(4,6-dimethyl-1,2,3,4-tetrahydropyrimidin-2-yl)phenyl]-2,4-diphenyl-1,2-dihydropyrrol-5-amine
PubChem CID130180968
Molecular FormulaC42H40N4
Molecular Weight600.81 g/mol
Exact Mass600.33
IUPAC Name(5R)-5-[3-(5,6-dihydrophenanthren-9-yl)-5-(4,6-dimethyl-1,2,3,4-tetrahydropyrimidin-2-yl)phenyl]-2,4-diphenyl-1,2-dihydropyrrol-5-amine
SMILESCC1=CC(C)NC(c2cc(-c3cc4ccccc4c4c3C=CCC4)cc([C@@]3(N)NC(c4ccccc4)C=C3c3ccccc3)c2)N1
InChIInChI=1S/C42H40N4/c1-27-21-28(2)45-41(44-27)33-22-32(38-25-31-17-9-10-18-35(31)36-19-11-12-20-37(36)38)23-34(24-33)42(43)39(29-13-5-3-6-14-29)26-40(46-42)30-15-7-4-8-16-30/h3-10,12-18,20-27,40-41,44-46H,11,19,43H2,1-2H3/t27?,40?,41?,42-/m1/s1
InChIKeyMFMDJYXNJWRFAA-HCGMAJBXSA-N
XLogP8.49
TPSA62.11 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500600.81
LogP ≤ 58.49
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Analyze (5R)-5-[3-(5,6-dihydrophenanthren-9-yl)-5-(4,6-dimethyl-1,2,3,4-tetrahydropyrimidin-2-yl)phenyl]-2,4-diphenyl-1,2-dihydropyrrol-5-amine with MolForge

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Related Compounds

4-[3-(5,6-dihydrophenanthren-9-yl)-5-(5-phenyl-2,3-dihydropyridin-2-yl)phenyl]-2,6-diphenylpyridine
CID 166842304
(1S,8S)-10-[2-(7,8-dihydrophenanthren-9-yl)ethynyl]-14-oxa-7-azatetracyclo[6.6.1.01,11.02,7]pentadeca-9,11-dien-13-one
CID 144825176
9-phenyl-10-(4-phenyl-5,6-dihydronaphthalen-1-yl)anthracene
CID 164717350
21-[10-(4-phenyl-5,6-dihydronaphthalen-1-yl)anthracen-9-yl]pentacyclo[12.8.0.02,7.08,13.015,20]docosa-1(14),2,4,6,8,10,12,15,17,19,21-undecaene
CID 166019929
9,10-dimethyl-1,2-dihydroanthracene
CID 71409601
4-cyclohexa-2,4-dien-1-yl-2-[3-(5,6-dihydrophenanthren-9-yl)-5-(3-methyl-1,2,3,6-tetrahydropyridin-6-yl)cyclohexa-1,5-dien-1-yl]-5,6-diphenyl-1,4-dihydropyrimidine
CID 139525720
9,10-dimethyl-3,4-dihydrophenanthrene
CID 142416253
3-methyl-6-[10-(4-phenyl-7,8-dihydronaphthalen-1-yl)anthracen-9-yl]benzene-1,2,4,5-tetrol
CID 145303264
9-(3-phenylphenyl)-10-[3-(3-phenylphenyl)phenyl]-1,2-dihydroanthracene
CID 144568833
9-phenyl-10-(4-phenyl-7,8-dihydronaphthalen-1-yl)anthracene
CID 145174557
4-[3-(3-methyl-1,2-dihydropyridin-6-yl)-5-phenanthren-9-ylphenyl]-2,6-diphenyl-1,2-dihydropyridine
CID 130180936
ethane;3-methyl-6-[10-(4-phenyl-7,8-dihydronaphthalen-1-yl)anthracen-9-yl]benzene-1,2,4,5-tetrol
CID 145303263

Frequently Asked Questions

What is the IUPAC name of (5R)-5-[3-(5,6-dihydrophenanthren-9-yl)-5-(4,6-dimethyl-1,2,3,4-tetrahydropyrimidin-2-yl)phenyl]-2,4-diphenyl-1,2-dihydropyrrol-5-amine?
The IUPAC name of (5R)-5-[3-(5,6-dihydrophenanthren-9-yl)-5-(4,6-dimethyl-1,2,3,4-tetrahydropyrimidin-2-yl)phenyl]-2,4-diphenyl-1,2-dihydropyrrol-5-amine (CID 130180968) is (5R)-5-[3-(5,6-dihydrophenanthren-9-yl)-5-(4,6-dimethyl-1,2,3,4-tetrahydropyrimidin-2-yl)phenyl]-2,4-diphenyl-1,2-dihydropyrrol-5-amine.
What is the SMILES notation for (5R)-5-[3-(5,6-dihydrophenanthren-9-yl)-5-(4,6-dimethyl-1,2,3,4-tetrahydropyrimidin-2-yl)phenyl]-2,4-diphenyl-1,2-dihydropyrrol-5-amine?
The canonical SMILES for (5R)-5-[3-(5,6-dihydrophenanthren-9-yl)-5-(4,6-dimethyl-1,2,3,4-tetrahydropyrimidin-2-yl)phenyl]-2,4-diphenyl-1,2-dihydropyrrol-5-amine is CC1=CC(C)NC(c2cc(-c3cc4ccccc4c4c3C=CCC4)cc([C@@]3(N)NC(c4ccccc4)C=C3c3ccccc3)c2)N1.
What is the InChIKey of (5R)-5-[3-(5,6-dihydrophenanthren-9-yl)-5-(4,6-dimethyl-1,2,3,4-tetrahydropyrimidin-2-yl)phenyl]-2,4-diphenyl-1,2-dihydropyrrol-5-amine?
The InChIKey is MFMDJYXNJWRFAA-HCGMAJBXSA-N. The full InChI is InChI=1S/C42H40N4/c1-27-21-28(2)45-41(44-27)33-22-32(38-25-31-17-9-10-18-35(31)36-19-11-12-20-37(36)38)23-34(24-33)42(43)39(29-13-5-3-6-14-29)26-40(46-42)30-15-7-4-8-16-30/h3-10,12-18,20-27,40-41,44-46H,11,19,43H2,1-2H3/t27?,40?,41?,42-/m1/s1.
What are the key properties of (5R)-5-[3-(5,6-dihydrophenanthren-9-yl)-5-(4,6-dimethyl-1,2,3,4-tetrahydropyrimidin-2-yl)phenyl]-2,4-diphenyl-1,2-dihydropyrrol-5-amine?
(5R)-5-[3-(5,6-dihydrophenanthren-9-yl)-5-(4,6-dimethyl-1,2,3,4-tetrahydropyrimidin-2-yl)phenyl]-2,4-diphenyl-1,2-dihydropyrrol-5-amine has a molecular weight of 600.81 g/mol, XLogP of 8.49, 5 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (5R)-5-[3-(5,6-dihydrophenanthren-9-yl)-5-(4,6-dimethyl-1,2,3,4-tetrahydropyrimidin-2-yl)phenyl]-2,4-diphenyl-1,2-dihydropyrrol-5-amine is sourced from PubChem (CID 130180968), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).