1,2-bis(4-methylphenyl)phenanthrene-9,10-diamine

C28H24N2 — CID 174732037

IUPAC1,2-bis(4-methylphenyl)phenanthrene-9,10-diamine
SMILESCc1ccc(-c2ccc3c(c(N)c(N)c4ccccc43)c2-c2ccc(C)cc2)cc1
InChIInChI=1S/C28H24N2/c1-17-7-11-19(12-8-17)21-15-16-23-22-5-3-4-6-24(22)27(29)28(30)26(23)25(21)20-13-9-18(2)10-14-20/h3-16H,29-30H2,1-2H3
InChIKeyUHJKUTOFULLKCQ-UHFFFAOYSA-N
MW388.51 g/mol
LogP7.11
Rot. Bonds2

About 1,2-bis(4-methylphenyl)phenanthrene-9,10-diamine

1,2-bis(4-methylphenyl)phenanthrene-9,10-diamine (PubChem CID 174732037) has the molecular formula C28H24N2 and a molecular weight of 388.51 g/mol. Its IUPAC name is 1,2-bis(4-methylphenyl)phenanthrene-9,10-diamine.

Molecular Properties

Compound Name1,2-bis(4-methylphenyl)phenanthrene-9,10-diamine
PubChem CID174732037
Molecular FormulaC28H24N2
Molecular Weight388.51 g/mol
Exact Mass388.19
IUPAC Name1,2-bis(4-methylphenyl)phenanthrene-9,10-diamine
SMILESCc1ccc(-c2ccc3c(c(N)c(N)c4ccccc43)c2-c2ccc(C)cc2)cc1
InChIInChI=1S/C28H24N2/c1-17-7-11-19(12-8-17)21-15-16-23-22-5-3-4-6-24(22)27(29)28(30)26(23)25(21)20-13-9-18(2)10-14-20/h3-16H,29-30H2,1-2H3
InChIKeyUHJKUTOFULLKCQ-UHFFFAOYSA-N
XLogP7.11
TPSA52.04 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500388.51
LogP ≤ 57.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'diaminobenzene_1', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

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Related Compounds

10-[10-amino-1,2-bis(4-methylphenyl)anthracen-9-yl]-3,4-bis(4-methylphenyl)anthracen-9-amine
CID 118953444
1,4-bis(4-methylphenyl)-2,3-diphenylbenzene
CID 123305097
9-(4-methylphenyl)-10-(4-phenylnaphthalen-1-yl)anthracene
CID 123303809
ethane;2-[1-(4-methylphenyl)naphthalen-2-yl]triphenylene
CID 142592981
21-(4-methylphenyl)-28-(2-phenylphenyl)decacyclo[17.13.2.22,5.03,15.04,12.06,11.016,33.020,29.022,27.030,34]hexatriaconta-1(32),2(36),3(15),4(12),5(35),6,8,10,13,16(33),17,19(34),20,22,24,26,28,30-octadecaene
CID 59642610
2-methyl-1-phenyltriphenylene
CID 175828145
2-methyl-9,10-bis(4-methylphenyl)phenanthrene
CID 102170161
9,10-bis(4-methylphenyl)anthracene;methane
CID 162058146
4-(4-methylphenyl)-3,5,6-triphenylhexacyclo[10.10.2.02,7.08,24.013,18.019,23]tetracosa-1(22),2(7),3,5,8,10,12(24),13,15,17,19(23),20-dodecaene
CID 123196771
3,7,14,21,28,32,39,46-octakis(4-methylphenyl)pentadecacyclo[35.13.2.29,12.02,33.04,31.06,29.08,27.010,26.011,23.013,22.015,20.034,51.038,47.040,45.048,52]tetrapentaconta-1(51),2,4,6(29),7,9,11,13,15,17,19,21,23,25,27,30,32,34,36,38,40,42,44,46,48(52),49,53-heptacosaene
CID 140722712
4-[8-(4-methylphenyl)-5,7-diphenyltriphenylen-2-yl]-N,N-diphenylaniline
CID 59308621
ethane;3-(4-methylphenyl)perylene
CID 91033625

Frequently Asked Questions

What is the IUPAC name of 1,2-bis(4-methylphenyl)phenanthrene-9,10-diamine?
The IUPAC name of 1,2-bis(4-methylphenyl)phenanthrene-9,10-diamine (CID 174732037) is 1,2-bis(4-methylphenyl)phenanthrene-9,10-diamine.
What is the SMILES notation for 1,2-bis(4-methylphenyl)phenanthrene-9,10-diamine?
The canonical SMILES for 1,2-bis(4-methylphenyl)phenanthrene-9,10-diamine is Cc1ccc(-c2ccc3c(c(N)c(N)c4ccccc43)c2-c2ccc(C)cc2)cc1.
What is the InChIKey of 1,2-bis(4-methylphenyl)phenanthrene-9,10-diamine?
The InChIKey is UHJKUTOFULLKCQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H24N2/c1-17-7-11-19(12-8-17)21-15-16-23-22-5-3-4-6-24(22)27(29)28(30)26(23)25(21)20-13-9-18(2)10-14-20/h3-16H,29-30H2,1-2H3.
What are the key properties of 1,2-bis(4-methylphenyl)phenanthrene-9,10-diamine?
1,2-bis(4-methylphenyl)phenanthrene-9,10-diamine has a molecular weight of 388.51 g/mol, XLogP of 7.11, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1,2-bis(4-methylphenyl)phenanthrene-9,10-diamine is sourced from PubChem (CID 174732037), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).