2,8-dimethyl-12,12-dioctyl-6,6-bis(4-octylphenyl)indeno[1,2-b]fluorene;1-N,1-N,4-N,4-N-tetrakis(4-methylphenyl)benzene-1,4-diamine

C100H122N2 — CID 91342827

IUPAC2,8-dimethyl-12,12-dioctyl-6,6-bis(4-octylphenyl)indeno[1,2-b]fluorene;1-N,1-N,4-N,4-N-tetrakis(4-methylphenyl)benzene-1,4-diamine
SMILESCCCCCCCCc1ccc(C2(c3ccc(CCCCCCCC)cc3)c3cc(C)ccc3-c3cc4c(cc32)-c2ccc(C)cc2C4(CCCCCCCC)CCCCCCCC)cc1.Cc1ccc(N(c2ccc(C)cc2)c2ccc(N(c3ccc(C)cc3)c3ccc(C)cc3)cc2)cc1
InChIInChI=1S/C66H90.C34H32N2/c1-7-11-15-19-23-27-31-53-35-39-55(40-36-53)66(56-41-37-54(38-42-56)32-28-24-20-16-12-8-2)63-48-52(6)34-44-58(63)60-49-62-59(50-64(60)66)57-43-33-51(5)47-61(57)65(62,45-29-25-21-17-13-9-3)46-30-26-22-18-14-10-4;1-25-5-13-29(14-6-25)35(30-15-7-26(2)8-16-30)33-21-23-34(24-22-33)36(31-17-9-27(3)10-18-31)32-19-11-28(4)12-20-32/h33-44,47-50H,7-32,45-46H2,1-6H3;5-24H,1-4H3
InChIKeyDRDSJPYTZOWBCS-UHFFFAOYSA-N
MW1352.09 g/mol
LogP30.10
Rot. Bonds36

About 2,8-dimethyl-12,12-dioctyl-6,6-bis(4-octylphenyl)indeno[1,2-b]fluorene;1-N,1-N,4-N,4-N-tetrakis(4-methylphenyl)benzene-1,4-diamine

2,8-dimethyl-12,12-dioctyl-6,6-bis(4-octylphenyl)indeno[1,2-b]fluorene;1-N,1-N,4-N,4-N-tetrakis(4-methylphenyl)benzene-1,4-diamine (PubChem CID 91342827) has the molecular formula C100H122N2 and a molecular weight of 1352.09 g/mol. Its IUPAC name is 2,8-dimethyl-12,12-dioctyl-6,6-bis(4-octylphenyl)indeno[1,2-b]fluorene;1-N,1-N,4-N,4-N-tetrakis(4-methylphenyl)benzene-1,4-diamine.

Molecular Properties

Compound Name2,8-dimethyl-12,12-dioctyl-6,6-bis(4-octylphenyl)indeno[1,2-b]fluorene;1-N,1-N,4-N,4-N-tetrakis(4-methylphenyl)benzene-1,4-diamine
PubChem CID91342827
Molecular FormulaC100H122N2
Molecular Weight1352.09 g/mol
Exact Mass1350.96
IUPAC Name2,8-dimethyl-12,12-dioctyl-6,6-bis(4-octylphenyl)indeno[1,2-b]fluorene;1-N,1-N,4-N,4-N-tetrakis(4-methylphenyl)benzene-1,4-diamine
SMILESCCCCCCCCc1ccc(C2(c3ccc(CCCCCCCC)cc3)c3cc(C)ccc3-c3cc4c(cc32)-c2ccc(C)cc2C4(CCCCCCCC)CCCCCCCC)cc1.Cc1ccc(N(c2ccc(C)cc2)c2ccc(N(c3ccc(C)cc3)c3ccc(C)cc3)cc2)cc1
InChIInChI=1S/C66H90.C34H32N2/c1-7-11-15-19-23-27-31-53-35-39-55(40-36-53)66(56-41-37-54(38-42-56)32-28-24-20-16-12-8-2)63-48-52(6)34-44-58(63)60-49-62-59(50-64(60)66)57-43-33-51(5)47-61(57)65(62,45-29-25-21-17-13-9-3)46-30-26-22-18-14-10-4;1-25-5-13-29(14-6-25)35(30-15-7-26(2)8-16-30)33-21-23-34(24-22-33)36(31-17-9-27(3)10-18-31)32-19-11-28(4)12-20-32/h33-44,47-50H,7-32,45-46H2,1-6H3;5-24H,1-4H3
InChIKeyDRDSJPYTZOWBCS-UHFFFAOYSA-N
XLogP30.10
TPSA6.48 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds36
Heavy Atoms102
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001352.09
LogP ≤ 530.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 2,8-dimethyl-12,12-dioctyl-6,6-bis(4-octylphenyl)indeno[1,2-b]fluorene;1-N,1-N,4-N,4-N-tetrakis(4-methylphenyl)benzene-1,4-diamine with MolForge

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Related Compounds

1-N,4-N-bis(4-butylphenyl)-1-N,4-N-bis(4-methylphenyl)benzene-1,4-diamine;2,7-dimethyl-9,9-dioctylfluorene
CID 90971481
9,9-bis(3-hexylphenyl)-2,7-dimethylfluorene;9,9-bis(4-hexylphenyl)-2,7-dimethylfluorene;2,7-dimethyl-9,9-dioctylfluorene
CID 158736272
4-[4-(4-tert-butyl-N-(4-tert-butylphenyl)anilino)phenyl]-N-[4-[4-(4-tert-butyl-N-(4-tert-butylphenyl)anilino)phenyl]phenyl]-N-[4-[2,7-dimethyl-9-(4-methylphenyl)fluoren-9-yl]phenyl]aniline;2,7-dimethyl-9,9-dioctylfluorene
CID 157085258
2-[9,9-bis(4-hexylphenyl)-7-methylfluoren-2-yl]-9,9-bis(3-hexylphenyl)-7-(7-methyl-9,9-dioctylfluoren-2-yl)fluorene
CID 140591814
9,9-bis(3-bicyclo[4.2.0]octa-1(6),2,4-trienyl)-2,7-dimethylfluorene;9,9-bis(3,5-dihexylphenyl)-2,7-dimethylfluorene;2-N,2-N,7-N,7-N-tetrakis(4-methylphenyl)-9,9-dioctylfluorene-2,7-diamine
CID 159912719
4-(4-tert-butylphenyl)-N-[4-[9-(4-hexylphenyl)-2,7-dimethylfluoren-9-yl]phenyl]-N-[4-[7,9,9-tris(4-hexylphenyl)fluoren-2-yl]phenyl]aniline
CID 58556150
N-(4-hexylphenyl)-9-(4-methylphenyl)-N-[9-(4-methylphenyl)-9-phenylfluoren-2-yl]-9-phenylfluoren-2-amine
CID 177067093
1-N,4-N-bis(4-butylphenyl)-1-N-[4-(2',3',6',7,7'-pentamethyl-9,9'-spirobi[fluorene]-2-yl)phenyl]-4-N-[4-[2,3,6,7-tetramethyl-7'-(9-methyl-11,11,12,12-tetraoctylindeno[2,1-a]fluoren-2-yl)-9,9'-spirobi[fluorene]-2'-yl]phenyl]benzene-1,4-diamine
CID 58668861
4-tert-butyl-N-[4-[4-[4-[4-(4-tert-butyl-N-(4-tert-butyl-2,6-dimethylphenyl)anilino)phenyl]-N-[4-[9-(4-hexylphenyl)-2,7-dimethylfluoren-9-yl]phenyl]anilino]phenyl]phenyl]-N-(4-tert-butylphenyl)-2,6-dimethylaniline
CID 140553747
(E)-3-[17,34-bis(4-methylphenyl)-7,7,24,24-tetraoctyl-17,34-bis(4-octylphenyl)-27-[4-(N-phenylanilino)phenyl]-10-nonacyclo[18.14.0.03,18.04,16.06,14.08,13.021,33.023,31.025,30]tetratriaconta-1(20),2,4(16),5,8(13),9,11,14,18,21(33),22,25(30),26,28,31-pentadecaenyl]-2-cyanoprop-2-enoic acid
CID 134460992
4-tert-butyl-N-[4-[4-(4-tert-butyl-N-(4-tert-butyl-2,6-dimethylphenyl)anilino)phenyl]phenyl]-N-[4-[9-(4-hexylphenyl)-2,7-dimethylfluoren-9-yl]phenyl]-2,6-dimethylaniline
CID 140553755
4-tert-butyl-N-[4-[4-[N-(4-tert-butyl-2,6-dimethylphenyl)-4-[7-methyl-9,9-bis(4-octylphenyl)fluoren-2-yl]anilino]phenyl]phenyl]-2,6-dimethyl-N-(4-methylphenyl)aniline
CID 88862267

Frequently Asked Questions

What is the IUPAC name of 2,8-dimethyl-12,12-dioctyl-6,6-bis(4-octylphenyl)indeno[1,2-b]fluorene;1-N,1-N,4-N,4-N-tetrakis(4-methylphenyl)benzene-1,4-diamine?
The IUPAC name of 2,8-dimethyl-12,12-dioctyl-6,6-bis(4-octylphenyl)indeno[1,2-b]fluorene;1-N,1-N,4-N,4-N-tetrakis(4-methylphenyl)benzene-1,4-diamine (CID 91342827) is 2,8-dimethyl-12,12-dioctyl-6,6-bis(4-octylphenyl)indeno[1,2-b]fluorene;1-N,1-N,4-N,4-N-tetrakis(4-methylphenyl)benzene-1,4-diamine.
What is the SMILES notation for 2,8-dimethyl-12,12-dioctyl-6,6-bis(4-octylphenyl)indeno[1,2-b]fluorene;1-N,1-N,4-N,4-N-tetrakis(4-methylphenyl)benzene-1,4-diamine?
The canonical SMILES for 2,8-dimethyl-12,12-dioctyl-6,6-bis(4-octylphenyl)indeno[1,2-b]fluorene;1-N,1-N,4-N,4-N-tetrakis(4-methylphenyl)benzene-1,4-diamine is CCCCCCCCc1ccc(C2(c3ccc(CCCCCCCC)cc3)c3cc(C)ccc3-c3cc4c(cc32)-c2ccc(C)cc2C4(CCCCCCCC)CCCCCCCC)cc1.Cc1ccc(N(c2ccc(C)cc2)c2ccc(N(c3ccc(C)cc3)c3ccc(C)cc3)cc2)cc1.
What is the InChIKey of 2,8-dimethyl-12,12-dioctyl-6,6-bis(4-octylphenyl)indeno[1,2-b]fluorene;1-N,1-N,4-N,4-N-tetrakis(4-methylphenyl)benzene-1,4-diamine?
The InChIKey is DRDSJPYTZOWBCS-UHFFFAOYSA-N. The full InChI is InChI=1S/C66H90.C34H32N2/c1-7-11-15-19-23-27-31-53-35-39-55(40-36-53)66(56-41-37-54(38-42-56)32-28-24-20-16-12-8-2)63-48-52(6)34-44-58(63)60-49-62-59(50-64(60)66)57-43-33-51(5)47-61(57)65(62,45-29-25-21-17-13-9-3)46-30-26-22-18-14-10-4;1-25-5-13-29(14-6-25)35(30-15-7-26(2)8-16-30)33-21-23-34(24-22-33)36(31-17-9-27(3)10-18-31)32-19-11-28(4)12-20-32/h33-44,47-50H,7-32,45-46H2,1-6H3;5-24H,1-4H3.
What are the key properties of 2,8-dimethyl-12,12-dioctyl-6,6-bis(4-octylphenyl)indeno[1,2-b]fluorene;1-N,1-N,4-N,4-N-tetrakis(4-methylphenyl)benzene-1,4-diamine?
2,8-dimethyl-12,12-dioctyl-6,6-bis(4-octylphenyl)indeno[1,2-b]fluorene;1-N,1-N,4-N,4-N-tetrakis(4-methylphenyl)benzene-1,4-diamine has a molecular weight of 1352.09 g/mol, XLogP of 30.10, 36 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,8-dimethyl-12,12-dioctyl-6,6-bis(4-octylphenyl)indeno[1,2-b]fluorene;1-N,1-N,4-N,4-N-tetrakis(4-methylphenyl)benzene-1,4-diamine is sourced from PubChem (CID 91342827), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).