7-N,7-N,12-N,12-N-tetraphenylbenzo[a]anthracene-7,12-diamine

C42H30N2 — CID 59133281

IUPAC7-N,7-N,12-N,12-N-tetraphenylbenzo[a]anthracene-7,12-diamine
SMILESc1ccc(N(c2ccccc2)c2c3ccccc3c(N(c3ccccc3)c3ccccc3)c3c2ccc2ccccc23)cc1
InChIInChI=1S/C42H30N2/c1-5-18-32(19-6-1)43(33-20-7-2-8-21-33)41-37-27-15-16-28-38(37)42(40-36-26-14-13-17-31(36)29-30-39(40)41)44(34-22-9-3-10-23-34)35-24-11-4-12-25-35/h1-30H
InChIKeyPYOKQTOPOVFUTB-UHFFFAOYSA-N
MW562.72 g/mol
LogP12.09
Rot. Bonds6

About 7-N,7-N,12-N,12-N-tetraphenylbenzo[a]anthracene-7,12-diamine

7-N,7-N,12-N,12-N-tetraphenylbenzo[a]anthracene-7,12-diamine (PubChem CID 59133281) has the molecular formula C42H30N2 and a molecular weight of 562.72 g/mol. Its IUPAC name is 7-N,7-N,12-N,12-N-tetraphenylbenzo[a]anthracene-7,12-diamine.

Molecular Properties

Compound Name7-N,7-N,12-N,12-N-tetraphenylbenzo[a]anthracene-7,12-diamine
PubChem CID59133281
Molecular FormulaC42H30N2
Molecular Weight562.72 g/mol
Exact Mass562.24
IUPAC Name7-N,7-N,12-N,12-N-tetraphenylbenzo[a]anthracene-7,12-diamine
SMILESc1ccc(N(c2ccccc2)c2c3ccccc3c(N(c3ccccc3)c3ccccc3)c3c2ccc2ccccc23)cc1
InChIInChI=1S/C42H30N2/c1-5-18-32(19-6-1)43(33-20-7-2-8-21-33)41-37-27-15-16-28-38(37)42(40-36-26-14-13-17-31(36)29-30-39(40)41)44(34-22-9-3-10-23-34)35-24-11-4-12-25-35/h1-30H
InChIKeyPYOKQTOPOVFUTB-UHFFFAOYSA-N
XLogP12.09
TPSA6.48 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500562.72
LogP ≤ 512.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'diaminobenzene_3', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

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Related Compounds

16-N,16-N,30-N,30-N-tetraphenyloctacyclo[15.11.1.14,28.02,15.03,12.06,11.019,24.025,29]triaconta-1,3(12),4,6,8,10,13,15,17,19,21,23,25(29),26,28(30)-pentadecaene-16,30-diamine
CID 89357431
N,N-diphenyl-20-[10-(N-phenylanilino)anthracen-9-yl]heptacyclo[13.11.1.12,10.03,8.019,27.021,26.014,28]octacosa-1(27),2(28),3,5,7,9,11,13,15,17,19,21,23,25-tetradecaen-9-amine
CID 23568249
9-N,10-N-diphenyl-9-N,10-N-bis(4-phenylphenyl)anthracene-9,10-diamine
CID 59133440
9-N,10-N-dinaphthalen-1-yl-9-N,10-N-diphenylanthracene-9,10-diamine
CID 20665521
N-naphthalen-1-yl-N-phenylpentacyclo[10.7.1.02,7.08,20.014,19]icosa-1(20),2,4,6,8,10,12,14,16,18-decaen-13-amine
CID 23534512
10-N-naphthalen-2-yl-10-N-phenylanthracene-9,10-diamine
CID 91020941
N-phenyl-N-[10-[10-(N-phenylanilino)anthracen-9-yl]anthracen-9-yl]-12-oxapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaen-10-amine
CID 153468536
9-N,9-N-dinaphthalen-2-yl-2-N,2-N,6-N,6-N,10-pentakis-phenylanthracene-2,6,9-triamine
CID 90194200
9-N,10-N-diphenyl-9-N,10-N-bis(4-propylphenyl)anthracene-9,10-diamine
CID 161046775
4-N-(2-naphthalen-1-ylnaphthalen-1-yl)-1-N,1-N,4-N-triphenylbenzene-1,4-diamine
CID 176588231
N,N-diphenyl-10-(5-pyren-1-ylthiophen-2-yl)anthracen-9-amine
CID 59294877
N-phenyl-N-[4-[(E)-2-phenylethenyl]phenyl]-10-pyren-1-ylanthracen-9-amine
CID 59294930

Frequently Asked Questions

What is the IUPAC name of 7-N,7-N,12-N,12-N-tetraphenylbenzo[a]anthracene-7,12-diamine?
The IUPAC name of 7-N,7-N,12-N,12-N-tetraphenylbenzo[a]anthracene-7,12-diamine (CID 59133281) is 7-N,7-N,12-N,12-N-tetraphenylbenzo[a]anthracene-7,12-diamine.
What is the SMILES notation for 7-N,7-N,12-N,12-N-tetraphenylbenzo[a]anthracene-7,12-diamine?
The canonical SMILES for 7-N,7-N,12-N,12-N-tetraphenylbenzo[a]anthracene-7,12-diamine is c1ccc(N(c2ccccc2)c2c3ccccc3c(N(c3ccccc3)c3ccccc3)c3c2ccc2ccccc23)cc1.
What is the InChIKey of 7-N,7-N,12-N,12-N-tetraphenylbenzo[a]anthracene-7,12-diamine?
The InChIKey is PYOKQTOPOVFUTB-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H30N2/c1-5-18-32(19-6-1)43(33-20-7-2-8-21-33)41-37-27-15-16-28-38(37)42(40-36-26-14-13-17-31(36)29-30-39(40)41)44(34-22-9-3-10-23-34)35-24-11-4-12-25-35/h1-30H.
What are the key properties of 7-N,7-N,12-N,12-N-tetraphenylbenzo[a]anthracene-7,12-diamine?
7-N,7-N,12-N,12-N-tetraphenylbenzo[a]anthracene-7,12-diamine has a molecular weight of 562.72 g/mol, XLogP of 12.09, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 7-N,7-N,12-N,12-N-tetraphenylbenzo[a]anthracene-7,12-diamine is sourced from PubChem (CID 59133281), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).