2-N,7-N-bis(4-tert-butylphenyl)-9,10-dimethyl-2-N-(4-methylphenyl)-7-N-phenylphenanthrene-2,7-diamine

C49H50N2 — CID 144657375

IUPAC2-N,7-N-bis(4-tert-butylphenyl)-9,10-dimethyl-2-N-(4-methylphenyl)-7-N-phenylphenanthrene-2,7-diamine
SMILESCc1ccc(N(c2ccc(C(C)(C)C)cc2)c2ccc3c(c2)c(C)c(C)c2cc(N(c4ccccc4)c4ccc(C(C)(C)C)cc4)ccc23)cc1
InChIInChI=1S/C49H50N2/c1-33-15-21-39(22-16-33)51(41-25-19-37(20-26-41)49(7,8)9)43-28-30-45-44-29-27-42(31-46(44)34(2)35(3)47(45)32-43)50(38-13-11-10-12-14-38)40-23-17-36(18-24-40)48(4,5)6/h10-32H,1-9H3
InChIKeyPEEQTCBSEWECRB-UHFFFAOYSA-N
MW666.95 g/mol
LogP14.45
Rot. Bonds6

About 2-N,7-N-bis(4-tert-butylphenyl)-9,10-dimethyl-2-N-(4-methylphenyl)-7-N-phenylphenanthrene-2,7-diamine

2-N,7-N-bis(4-tert-butylphenyl)-9,10-dimethyl-2-N-(4-methylphenyl)-7-N-phenylphenanthrene-2,7-diamine (PubChem CID 144657375) has the molecular formula C49H50N2 and a molecular weight of 666.95 g/mol. Its IUPAC name is 2-N,7-N-bis(4-tert-butylphenyl)-9,10-dimethyl-2-N-(4-methylphenyl)-7-N-phenylphenanthrene-2,7-diamine.

Molecular Properties

Compound Name2-N,7-N-bis(4-tert-butylphenyl)-9,10-dimethyl-2-N-(4-methylphenyl)-7-N-phenylphenanthrene-2,7-diamine
PubChem CID144657375
Molecular FormulaC49H50N2
Molecular Weight666.95 g/mol
Exact Mass666.40
IUPAC Name2-N,7-N-bis(4-tert-butylphenyl)-9,10-dimethyl-2-N-(4-methylphenyl)-7-N-phenylphenanthrene-2,7-diamine
SMILESCc1ccc(N(c2ccc(C(C)(C)C)cc2)c2ccc3c(c2)c(C)c(C)c2cc(N(c4ccccc4)c4ccc(C(C)(C)C)cc4)ccc23)cc1
InChIInChI=1S/C49H50N2/c1-33-15-21-39(22-16-33)51(41-25-19-37(20-26-41)49(7,8)9)43-28-30-45-44-29-27-42(31-46(44)34(2)35(3)47(45)32-43)50(38-13-11-10-12-14-38)40-23-17-36(18-24-40)48(4,5)6/h10-32H,1-9H3
InChIKeyPEEQTCBSEWECRB-UHFFFAOYSA-N
XLogP14.45
TPSA6.48 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500666.95
LogP ≤ 514.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-N,6-N-bis(4-methylphenyl)-2-N,6-N-diphenyltriphenylene-2,6-diamine
CID 20733869
5-N,18-N-bis(4-tert-butylphenyl)-5-N,18-N-bis(4-phenylphenyl)hexacyclo[12.12.0.02,7.08,13.015,20.021,26]hexacosa-1(14),2(7),3,5,8,10,12,15(20),16,18,21,23,25-tridecaene-5,18-diamine
CID 89010517
4-tert-butyl-N,N-diphenylaniline
CID 11312667
1-N,4-N-bis(4-tert-butylphenyl)-1-N,4-N-bis(4-methylphenyl)benzene-1,4-diamine
CID 134368456
2-N,6-N-bis(4-tert-butylphenyl)-2-N,6-N-bis(4-methylphenyl)-4,8-diphenylnaphthalene-2,6-diamine
CID 121383915
2-N,7-N-bis(4-tert-butylphenyl)-9,10-dioctyl-2-N,7-N-diphenylphenanthrene-2,7-diamine
CID 87307828
1-N,3-N,5-N-tris(4-tert-butylphenyl)-1-N,3-N,5-N-tris(4-methylphenyl)benzene-1,3,5-triamine
CID 22900171
N-[4-[9-(4-tert-butylphenyl)carbazol-3-yl]phenyl]-9,10-dimethyl-N-(4-phenylphenyl)phenanthren-2-amine
CID 135248487
12,27-ditert-butyl-7-N,22-N-bis(4-methylphenyl)-7-N,22-N-dinaphthalen-2-ylheptacyclo[16.12.0.03,16.04,9.010,15.019,24.025,30]triaconta-1,3(16),4(9),5,7,10(15),11,13,17,19(24),20,22,25(30),26,28-pentadecaene-7,22-diamine;7-N,22-N-dinaphthalen-2-yl-7-N,22-N-bis(4-phenylphenyl)heptacyclo[16.12.0.03,16.04,9.010,15.019,24.025,30]triaconta-1(18),2,4(9),5,7,10,12,14,16,19(24),20,22,25,27,29-pentadecaene-7,22-diamine
CID 160957553
5-N,18-N-bis(4-tert-butylphenyl)-10-methyl-5-N,18-N-diphenyl-23-triphenylsilylhexacyclo[12.12.0.02,7.08,13.015,20.021,26]hexacosa-1(14),2(7),3,5,8(13),9,11,15(20),16,18,21(26),22,24-tridecaene-5,18-diamine
CID 143856183
5-N,5-N,18-N,18-N-tetrakis(4-methylphenyl)hexacyclo[12.12.0.02,7.08,13.015,20.021,26]hexacosa-1(14),2(7),3,5,8,10,12,15(20),16,18,21,23,25-tridecaene-5,18-diamine
CID 89010641
N,N-bis(4-tert-butylphenyl)-3-methylaniline
CID 139326638

Frequently Asked Questions

What is the IUPAC name of 2-N,7-N-bis(4-tert-butylphenyl)-9,10-dimethyl-2-N-(4-methylphenyl)-7-N-phenylphenanthrene-2,7-diamine?
The IUPAC name of 2-N,7-N-bis(4-tert-butylphenyl)-9,10-dimethyl-2-N-(4-methylphenyl)-7-N-phenylphenanthrene-2,7-diamine (CID 144657375) is 2-N,7-N-bis(4-tert-butylphenyl)-9,10-dimethyl-2-N-(4-methylphenyl)-7-N-phenylphenanthrene-2,7-diamine.
What is the SMILES notation for 2-N,7-N-bis(4-tert-butylphenyl)-9,10-dimethyl-2-N-(4-methylphenyl)-7-N-phenylphenanthrene-2,7-diamine?
The canonical SMILES for 2-N,7-N-bis(4-tert-butylphenyl)-9,10-dimethyl-2-N-(4-methylphenyl)-7-N-phenylphenanthrene-2,7-diamine is Cc1ccc(N(c2ccc(C(C)(C)C)cc2)c2ccc3c(c2)c(C)c(C)c2cc(N(c4ccccc4)c4ccc(C(C)(C)C)cc4)ccc23)cc1.
What is the InChIKey of 2-N,7-N-bis(4-tert-butylphenyl)-9,10-dimethyl-2-N-(4-methylphenyl)-7-N-phenylphenanthrene-2,7-diamine?
The InChIKey is PEEQTCBSEWECRB-UHFFFAOYSA-N. The full InChI is InChI=1S/C49H50N2/c1-33-15-21-39(22-16-33)51(41-25-19-37(20-26-41)49(7,8)9)43-28-30-45-44-29-27-42(31-46(44)34(2)35(3)47(45)32-43)50(38-13-11-10-12-14-38)40-23-17-36(18-24-40)48(4,5)6/h10-32H,1-9H3.
What are the key properties of 2-N,7-N-bis(4-tert-butylphenyl)-9,10-dimethyl-2-N-(4-methylphenyl)-7-N-phenylphenanthrene-2,7-diamine?
2-N,7-N-bis(4-tert-butylphenyl)-9,10-dimethyl-2-N-(4-methylphenyl)-7-N-phenylphenanthrene-2,7-diamine has a molecular weight of 666.95 g/mol, XLogP of 14.45, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-N,7-N-bis(4-tert-butylphenyl)-9,10-dimethyl-2-N-(4-methylphenyl)-7-N-phenylphenanthrene-2,7-diamine is sourced from PubChem (CID 144657375), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).