3-N,6-N-bis(4-tert-butylphenyl)-3-N,6-N-diphenylbenzo[e]pyrene-3,6-diamine

C52H46N2 — CID 118581671

IUPAC3-N,6-N-bis(4-tert-butylphenyl)-3-N,6-N-diphenylbenzo[e]pyrene-3,6-diamine
SMILESCC(C)(C)c1ccc(N(c2ccccc2)c2ccc3c4ccccc4c4ccc(N(c5ccccc5)c5ccc(C(C)(C)C)cc5)c5ccc2c3c54)cc1
InChIInChI=1S/C52H46N2/c1-51(2,3)35-21-25-39(26-22-35)53(37-15-9-7-10-16-37)47-33-31-43-41-19-13-14-20-42(41)44-32-34-48(46-30-29-45(47)49(43)50(44)46)54(38-17-11-8-12-18-38)40-27-23-36(24-28-40)52(4,5)6/h7-34H,1-6H3
InChIKeyRLWAQNZGFIEQAF-UHFFFAOYSA-N
MW698.95 g/mol
LogP15.27
Rot. Bonds6

About 3-N,6-N-bis(4-tert-butylphenyl)-3-N,6-N-diphenylbenzo[e]pyrene-3,6-diamine

3-N,6-N-bis(4-tert-butylphenyl)-3-N,6-N-diphenylbenzo[e]pyrene-3,6-diamine (PubChem CID 118581671) has the molecular formula C52H46N2 and a molecular weight of 698.95 g/mol. Its IUPAC name is 3-N,6-N-bis(4-tert-butylphenyl)-3-N,6-N-diphenylbenzo[e]pyrene-3,6-diamine.

Molecular Properties

Compound Name3-N,6-N-bis(4-tert-butylphenyl)-3-N,6-N-diphenylbenzo[e]pyrene-3,6-diamine
PubChem CID118581671
Molecular FormulaC52H46N2
Molecular Weight698.95 g/mol
Exact Mass698.37
IUPAC Name3-N,6-N-bis(4-tert-butylphenyl)-3-N,6-N-diphenylbenzo[e]pyrene-3,6-diamine
SMILESCC(C)(C)c1ccc(N(c2ccccc2)c2ccc3c4ccccc4c4ccc(N(c5ccccc5)c5ccc(C(C)(C)C)cc5)c5ccc2c3c54)cc1
InChIInChI=1S/C52H46N2/c1-51(2,3)35-21-25-39(26-22-35)53(37-15-9-7-10-16-37)47-33-31-43-41-19-13-14-20-42(41)44-32-34-48(46-30-29-45(47)49(43)50(44)46)54(38-17-11-8-12-18-38)40-27-23-36(24-28-40)52(4,5)6/h7-34H,1-6H3
InChIKeyRLWAQNZGFIEQAF-UHFFFAOYSA-N
XLogP15.27
TPSA6.48 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500698.95
LogP ≤ 515.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

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Related Compounds

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
1-N,1-N,3-N,3-N,6-N,6-N,8-N,8-N-octakis(4-tert-butylphenyl)pyrene-1,3,6,8-tetramine
CID 167403972
18-[bis(4-tert-butylphenyl)methyl]-N,N-bis(4-tert-butylphenyl)octacyclo[12.12.2.12,6.115,19.011,27.024,28.010,30.023,29]triaconta-1(27),2,4,6,8,10(30),11,13,15,17,19,21,23(29),24(28),25-pentadecaen-5-amine
CID 59399037
4-tert-butyl-N,N-diphenylaniline
CID 11312667
12-N-(4-tert-butylphenyl)-6-N-(4-ethylphenyl)-6-N,12-N-diphenylchrysene-6,12-diamine
CID 90869700
1-N-(4-tert-butylphenyl)-1-N,6-N-diphenylpyrene-1,6-diamine
CID 166584273
6-tert-butyl-1-N,1-N,4-N,4-N-tetrakis(4-phenylphenyl)naphthalene-1,4-diamine
CID 59133377
N-[4-[4-[4-[N-(4-tert-butylphenyl)-4-[4-(N-naphthalen-1-ylanilino)phenyl]anilino]phenyl]phenyl]phenyl]-N-phenylnaphthalen-1-amine;N-[4-[4-[4-[N-naphthalen-1-yl-4-[4-(4-phenyl-N-(4-phenylphenyl)anilino)phenyl]anilino]phenyl]phenyl]phenyl]-N-phenylnaphthalen-1-amine
CID 159251897
N,N-bis(4-tert-butylphenyl)phenanthren-9-amine
CID 177481694
1-N,1-N,3-N,3-N-tetrakis(4-tert-butylphenyl)pyrene-1,3-diamine
CID 146497193
4-N-[2-(4-tert-butylphenyl)propan-2-yl]-1-N,4-N-dinaphthalen-1-yl-1-N-phenylbenzene-1,4-diamine
CID 137397880
4-N-[4-[10-(4-tert-butylphenyl)anthracen-9-yl]phenyl]-1-N,1-N,4-N-triphenylbenzene-1,4-diamine
CID 59221775

Frequently Asked Questions

What is the IUPAC name of 3-N,6-N-bis(4-tert-butylphenyl)-3-N,6-N-diphenylbenzo[e]pyrene-3,6-diamine?
The IUPAC name of 3-N,6-N-bis(4-tert-butylphenyl)-3-N,6-N-diphenylbenzo[e]pyrene-3,6-diamine (CID 118581671) is 3-N,6-N-bis(4-tert-butylphenyl)-3-N,6-N-diphenylbenzo[e]pyrene-3,6-diamine.
What is the SMILES notation for 3-N,6-N-bis(4-tert-butylphenyl)-3-N,6-N-diphenylbenzo[e]pyrene-3,6-diamine?
The canonical SMILES for 3-N,6-N-bis(4-tert-butylphenyl)-3-N,6-N-diphenylbenzo[e]pyrene-3,6-diamine is CC(C)(C)c1ccc(N(c2ccccc2)c2ccc3c4ccccc4c4ccc(N(c5ccccc5)c5ccc(C(C)(C)C)cc5)c5ccc2c3c54)cc1.
What is the InChIKey of 3-N,6-N-bis(4-tert-butylphenyl)-3-N,6-N-diphenylbenzo[e]pyrene-3,6-diamine?
The InChIKey is RLWAQNZGFIEQAF-UHFFFAOYSA-N. The full InChI is InChI=1S/C52H46N2/c1-51(2,3)35-21-25-39(26-22-35)53(37-15-9-7-10-16-37)47-33-31-43-41-19-13-14-20-42(41)44-32-34-48(46-30-29-45(47)49(43)50(44)46)54(38-17-11-8-12-18-38)40-27-23-36(24-28-40)52(4,5)6/h7-34H,1-6H3.
What are the key properties of 3-N,6-N-bis(4-tert-butylphenyl)-3-N,6-N-diphenylbenzo[e]pyrene-3,6-diamine?
3-N,6-N-bis(4-tert-butylphenyl)-3-N,6-N-diphenylbenzo[e]pyrene-3,6-diamine has a molecular weight of 698.95 g/mol, XLogP of 15.27, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-N,6-N-bis(4-tert-butylphenyl)-3-N,6-N-diphenylbenzo[e]pyrene-3,6-diamine is sourced from PubChem (CID 118581671), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).