2-N,7-N-bis(1,1,2,2,3,3-hexamethylinden-5-yl)-2-N,7-N-diphenylphenanthrene-2,7-diamine

C56H60N2 — CID 142500491

IUPAC2-N,7-N-bis(1,1,2,2,3,3-hexamethylinden-5-yl)-2-N,7-N-diphenylphenanthrene-2,7-diamine
SMILESCC1(C)c2ccc(N(c3ccccc3)c3ccc4c(ccc5cc(N(c6ccccc6)c6ccc7c(c6)C(C)(C)C(C)(C)C7(C)C)ccc54)c3)cc2C(C)(C)C1(C)C
InChIInChI=1S/C56H60N2/c1-51(2)47-31-27-43(35-49(47)53(5,6)55(51,9)10)57(39-19-15-13-16-20-39)41-25-29-45-37(33-41)23-24-38-34-42(26-30-46(38)45)58(40-21-17-14-18-22-40)44-28-32-48-50(36-44)54(7,8)56(11,12)52(48,3)4/h13-36H,1-12H3
InChIKeyQQPFWVIDZQYHFM-UHFFFAOYSA-N
MW761.11 g/mol
LogP16.12
Rot. Bonds6

About 2-N,7-N-bis(1,1,2,2,3,3-hexamethylinden-5-yl)-2-N,7-N-diphenylphenanthrene-2,7-diamine

2-N,7-N-bis(1,1,2,2,3,3-hexamethylinden-5-yl)-2-N,7-N-diphenylphenanthrene-2,7-diamine (PubChem CID 142500491) has the molecular formula C56H60N2 and a molecular weight of 761.11 g/mol. Its IUPAC name is 2-N,7-N-bis(1,1,2,2,3,3-hexamethylinden-5-yl)-2-N,7-N-diphenylphenanthrene-2,7-diamine.

Molecular Properties

Compound Name2-N,7-N-bis(1,1,2,2,3,3-hexamethylinden-5-yl)-2-N,7-N-diphenylphenanthrene-2,7-diamine
PubChem CID142500491
Molecular FormulaC56H60N2
Molecular Weight761.11 g/mol
Exact Mass760.48
IUPAC Name2-N,7-N-bis(1,1,2,2,3,3-hexamethylinden-5-yl)-2-N,7-N-diphenylphenanthrene-2,7-diamine
SMILESCC1(C)c2ccc(N(c3ccccc3)c3ccc4c(ccc5cc(N(c6ccccc6)c6ccc7c(c6)C(C)(C)C(C)(C)C7(C)C)ccc54)c3)cc2C(C)(C)C1(C)C
InChIInChI=1S/C56H60N2/c1-51(2)47-31-27-43(35-49(47)53(5,6)55(51,9)10)57(39-19-15-13-16-20-39)41-25-29-45-37(33-41)23-24-38-34-42(26-30-46(38)45)58(40-21-17-14-18-22-40)44-28-32-48-50(36-44)54(7,8)56(11,12)52(48,3)4/h13-36H,1-12H3
InChIKeyQQPFWVIDZQYHFM-UHFFFAOYSA-N
XLogP16.12
TPSA6.48 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms58
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500761.11
LogP ≤ 516.12
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

1-N,4-N-bis(1,1,2,2,3,3-hexamethylinden-5-yl)-1-N,4-N-bis(4-methylphenyl)benzene-1,4-diamine
CID 142500399
2-N,7-N,7-N-triphenyl-2-N-[4-[4-(N-[7-(N-phenylanilino)phenanthren-2-yl]anilino)phenyl]phenyl]phenanthrene-2,7-diamine
CID 59754854
ethane;3-(1,1,2,2,3,3-hexamethylinden-5-yl)-N,N-diphenylaniline
CID 142500208
2-N,7-N-diphenyl-7-N-(4-phenylphenyl)-2-N-[7-(N-(4-phenylphenyl)anilino)phenanthren-2-yl]phenanthrene-2,7-diamine
CID 59754872
3-(1,1,2,2,3,3-hexamethylinden-5-yl)-4-methyl-N,N-diphenylaniline
CID 142500857
2-N,7-N-bis(4-methylphenyl)-2-N,7-N-bis[4-[4-(N-phenylanilino)phenyl]phenyl]phenanthrene-2,7-diamine
CID 59754908
N-(9,9-dimethylfluoren-2-yl)-15,15,16,16-tetramethyl-N-phenylpentacyclo[12.8.0.02,11.03,8.017,22]docosa-1(14),2(11),3(8),4,6,9,12,17,19,21-decaen-6-amine
CID 163949836
3-N-(9,9-dimethylfluoren-2-yl)-1-N-(10,10-dimethyl-17-pentacyclo[11.8.0.03,11.04,9.014,19]henicosa-1,3(11),4,6,8,12,14(19),15,17,20-decaenyl)-1-N,3-N-diphenylbenzene-1,3-diamine
CID 171052166
N-(9,9-dimethylfluoren-2-yl)-N-phenyl-7-propan-2-ylphenanthren-2-amine
CID 59308503
N-(12,12-dimethyl-17-pentacyclo[11.8.0.02,11.03,8.014,19]henicosa-1(13),2(11),3,5,7,9,14(19),15,17,20-decaenyl)-12,12-dimethyl-N-phenylpentacyclo[11.8.0.02,11.03,8.014,19]henicosa-1(13),2(11),3,5,7,9,14(19),15,17,20-decaen-17-amine
CID 130289772
3,3,19,19-tetramethyl-16-N-naphthalen-2-yl-6-N,6-N,16-N-triphenyl-11-oxapentacyclo[10.7.0.02,10.04,9.013,18]nonadeca-1(12),2(10),4(9),5,7,13(18),14,16-octaene-6,16-diamine;3,3,19,19-tetramethyl-16-N-phenanthren-2-yl-6-N,6-N,16-N-triphenyl-11-oxapentacyclo[10.7.0.02,10.04,9.013,18]nonadeca-1(12),2(10),4(9),5,7,13(18),14,16-octaene-6,16-diamine
CID 160529658
11,11-dimethyl-3-N,3-N,9-N,9-N-tetraphenylbenzo[a]fluorene-3,9-diamine;11,11-dimethyl-2-N,2-N,8-N,8-N-tetraphenylbenzo[b]fluorene-2,8-diamine
CID 160909742

Frequently Asked Questions

What is the IUPAC name of 2-N,7-N-bis(1,1,2,2,3,3-hexamethylinden-5-yl)-2-N,7-N-diphenylphenanthrene-2,7-diamine?
The IUPAC name of 2-N,7-N-bis(1,1,2,2,3,3-hexamethylinden-5-yl)-2-N,7-N-diphenylphenanthrene-2,7-diamine (CID 142500491) is 2-N,7-N-bis(1,1,2,2,3,3-hexamethylinden-5-yl)-2-N,7-N-diphenylphenanthrene-2,7-diamine.
What is the SMILES notation for 2-N,7-N-bis(1,1,2,2,3,3-hexamethylinden-5-yl)-2-N,7-N-diphenylphenanthrene-2,7-diamine?
The canonical SMILES for 2-N,7-N-bis(1,1,2,2,3,3-hexamethylinden-5-yl)-2-N,7-N-diphenylphenanthrene-2,7-diamine is CC1(C)c2ccc(N(c3ccccc3)c3ccc4c(ccc5cc(N(c6ccccc6)c6ccc7c(c6)C(C)(C)C(C)(C)C7(C)C)ccc54)c3)cc2C(C)(C)C1(C)C.
What is the InChIKey of 2-N,7-N-bis(1,1,2,2,3,3-hexamethylinden-5-yl)-2-N,7-N-diphenylphenanthrene-2,7-diamine?
The InChIKey is QQPFWVIDZQYHFM-UHFFFAOYSA-N. The full InChI is InChI=1S/C56H60N2/c1-51(2)47-31-27-43(35-49(47)53(5,6)55(51,9)10)57(39-19-15-13-16-20-39)41-25-29-45-37(33-41)23-24-38-34-42(26-30-46(38)45)58(40-21-17-14-18-22-40)44-28-32-48-50(36-44)54(7,8)56(11,12)52(48,3)4/h13-36H,1-12H3.
What are the key properties of 2-N,7-N-bis(1,1,2,2,3,3-hexamethylinden-5-yl)-2-N,7-N-diphenylphenanthrene-2,7-diamine?
2-N,7-N-bis(1,1,2,2,3,3-hexamethylinden-5-yl)-2-N,7-N-diphenylphenanthrene-2,7-diamine has a molecular weight of 761.11 g/mol, XLogP of 16.12, 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(1,1,2,2,3,3-hexamethylinden-5-yl)-2-N,7-N-diphenylphenanthrene-2,7-diamine is sourced from PubChem (CID 142500491), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).