N,N-bis(2,4-dimethylphenyl)-3,3,11,11-tetramethylpentacyclo[10.8.0.02,10.04,9.015,20]icosa-1(12),2(10),4,6,8,13,15,17,19-nonaen-14-amine;ethane

C44H51N — CID 145100492

IUPACN,N-bis(2,4-dimethylphenyl)-3,3,11,11-tetramethylpentacyclo[10.8.0.02,10.04,9.015,20]icosa-1(12),2(10),4,6,8,13,15,17,19-nonaen-14-amine;ethane
SMILESCC.CC.Cc1ccc(N(c2ccc(C)cc2C)c2cc3c(c4ccccc24)C2=C(c4ccccc4C2(C)C)C3(C)C)c(C)c1
InChIInChI=1S/C40H39N.2C2H6/c1-24-17-19-33(26(3)21-24)41(34-20-18-25(2)22-27(34)4)35-23-32-36(29-14-10-9-13-28(29)35)38-37(40(32,7)8)30-15-11-12-16-31(30)39(38,5)6;2*1-2/h9-23H,1-8H3;2*1-2H3
InChIKeyQJBRBNLVSZASNE-UHFFFAOYSA-N
MW593.90 g/mol
LogP13.09
Rot. Bonds3

About N,N-bis(2,4-dimethylphenyl)-3,3,11,11-tetramethylpentacyclo[10.8.0.02,10.04,9.015,20]icosa-1(12),2(10),4,6,8,13,15,17,19-nonaen-14-amine;ethane

N,N-bis(2,4-dimethylphenyl)-3,3,11,11-tetramethylpentacyclo[10.8.0.02,10.04,9.015,20]icosa-1(12),2(10),4,6,8,13,15,17,19-nonaen-14-amine;ethane (PubChem CID 145100492) has the molecular formula C44H51N and a molecular weight of 593.90 g/mol. Its IUPAC name is N,N-bis(2,4-dimethylphenyl)-3,3,11,11-tetramethylpentacyclo[10.8.0.02,10.04,9.015,20]icosa-1(12),2(10),4,6,8,13,15,17,19-nonaen-14-amine;ethane.

Molecular Properties

Compound NameN,N-bis(2,4-dimethylphenyl)-3,3,11,11-tetramethylpentacyclo[10.8.0.02,10.04,9.015,20]icosa-1(12),2(10),4,6,8,13,15,17,19-nonaen-14-amine;ethane
PubChem CID145100492
Molecular FormulaC44H51N
Molecular Weight593.90 g/mol
Exact Mass593.40
IUPAC NameN,N-bis(2,4-dimethylphenyl)-3,3,11,11-tetramethylpentacyclo[10.8.0.02,10.04,9.015,20]icosa-1(12),2(10),4,6,8,13,15,17,19-nonaen-14-amine;ethane
SMILESCC.CC.Cc1ccc(N(c2ccc(C)cc2C)c2cc3c(c4ccccc24)C2=C(c4ccccc4C2(C)C)C3(C)C)c(C)c1
InChIInChI=1S/C40H39N.2C2H6/c1-24-17-19-33(26(3)21-24)41(34-20-18-25(2)22-27(34)4)35-23-32-36(29-14-10-9-13-28(29)35)38-37(40(32,7)8)30-15-11-12-16-31(30)39(38,5)6;2*1-2/h9-23H,1-8H3;2*1-2H3
InChIKeyQJBRBNLVSZASNE-UHFFFAOYSA-N
XLogP13.09
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500593.90
LogP ≤ 513.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze N,N-bis(2,4-dimethylphenyl)-3,3,11,11-tetramethylpentacyclo[10.8.0.02,10.04,9.015,20]icosa-1(12),2(10),4,6,8,13,15,17,19-nonaen-14-amine;ethane with MolForge

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Related Compounds

N,N-bis(2,4-dimethylphenyl)-12,12,22,22-tetramethylhexacyclo[11.11.0.02,11.03,8.015,23.016,21]tetracosa-1(24),2(11),3,5,7,9,13,15(23),16,20-decaen-9-amine
CID 123412117
9-N,19-N-bis(9,9-dimethylfluoren-2-yl)-9-N,19-N-bis(2,5-dimethylphenyl)-12,12,22,22-tetramethylhexacyclo[11.11.0.02,11.03,8.015,23.016,21]tetracosa-1(13),2(11),3,5,7,9,14,16(21),17,19,23-undecaene-9,19-diamine
CID 171449691
7,7-dimethyl-N,N-diphenylbenzo[c]fluoren-5-amine
CID 162712377
14-N,31-N-bis(2,4-dimethylphenyl)-17,17,34,34-tetramethyl-14-N,31-N-bis(2-methylphenyl)-6,23-dioxanonacyclo[18.14.0.03,18.04,16.05,13.07,12.021,33.022,30.024,29]tetratriaconta-1(20),2,4,7,9,11,13,15,18,21,24,26,28,30,32-pentadecaene-14,31-diamine
CID 134561344
9-N,15-N-bis(2,4-dimethylphenyl)-9-N,15-N-diphenyl-12,12-bis(trimethylsilyl)pentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene-9,15-diamine
CID 140738201
6-N,6-N,31-N,31-N-tetrakis(2,4-dimethylphenyl)-3,3,34,34-tetramethyl-8,29-dioxanonacyclo[18.14.0.02,17.04,16.07,15.09,14.021,33.022,30.023,28]tetratriaconta-1(20),2(17),4,6,9,11,13,15,18,21,23,25,27,30,32-pentadecaene-6,31-diamine
CID 134561481
N-[4-[4-(N-(7,7-dimethylbenzo[c]fluoren-5-yl)-4-methylanilino)phenyl]phenyl]-7,7-dimethyl-N-(4-methylphenyl)benzo[c]fluoren-5-amine;N-[4-[4-(N-(7,7-dimethylbenzo[c]fluoren-5-yl)-3-phenylanilino)phenyl]phenyl]-7,7-dimethyl-N-(3-phenylphenyl)benzo[c]fluoren-5-amine
CID 159608670
4-(N-[19-[4-(cyanomethyl)-N-(2,4-dimethylphenyl)anilino]-12,12,22,22-tetramethyl-9-hexacyclo[11.11.0.02,11.03,8.015,23.016,21]tetracosa-1(13),2(11),3,5,7,9,14,16(21),17,19,23-undecaenyl]-2,4-dimethylanilino)benzonitrile
CID 123676563
6-N,6-N,31-N,31-N-tetrakis(2,4-dimethylphenyl)-3,3,34,34-tetramethyl-14,29-dioxanonacyclo[18.14.0.02,17.04,16.07,15.08,13.021,33.022,30.023,28]tetratriaconta-1(20),2(17),4,6,8,10,12,15,18,21,23,25,27,30,32-pentadecaene-6,31-diamine
CID 134561184
N,N-bis[2-[7-(9,9-dimethylfluoren-2-yl)-9,9-dimethylfluoren-2-yl]phenyl]-12,12,22,22-tetramethylhexacyclo[11.11.0.02,11.03,8.015,23.016,21]tetracosa-1(13),2(11),3,5,7,9,14,16,18,20,23-undecaen-9-amine
CID 155323844
1-N,1-N,2-N,2-N-tetrakis(2,4-dimethylphenyl)benzene-1,2-diamine
CID 11813371
N,N-bis(2,4-dimethylphenyl)-12,12,22,22-tetramethylhexacyclo[11.11.0.02,11.03,8.015,23.016,21]tetracosa-1(13),2(11),3,5,7,9,14,16,18,20,23-undecaen-9-amine;4-(N-[9-(4-cyano-N-(2,4-dimethylphenyl)anilino)-12,12,22,22-tetramethyl-19-hexacyclo[11.11.0.02,11.03,8.015,23.016,21]tetracosa-1(13),2(11),3,5,7,9,14,16(21),17,19,23-undecaenyl]-2,4-dimethylanilino)benzonitrile;9-N,9-N,19-N,19-N-tetrakis(2,4-dimethylphenyl)-12,12,22,22-tetramethylhexacyclo[11.11.0.02,11.03,8.015,23.016,21]tetracosa-1(13),2(11),3,5,7,9,14,16(21),17,19,23-undecaene-9,19-diamine;6,6,28,28-tetramethylundecacyclo[32.6.2.02,29.03,27.05,25.07,24.08,17.011,16.018,23.031,41.038,42]dotetraconta-1(41),2(29),3(27),4,7(24),8(17),9,11,13,15,18,20,22,25,30,32,34(42),35,37,39-icosaene
CID 160875943

Frequently Asked Questions

What is the IUPAC name of N,N-bis(2,4-dimethylphenyl)-3,3,11,11-tetramethylpentacyclo[10.8.0.02,10.04,9.015,20]icosa-1(12),2(10),4,6,8,13,15,17,19-nonaen-14-amine;ethane?
The IUPAC name of N,N-bis(2,4-dimethylphenyl)-3,3,11,11-tetramethylpentacyclo[10.8.0.02,10.04,9.015,20]icosa-1(12),2(10),4,6,8,13,15,17,19-nonaen-14-amine;ethane (CID 145100492) is N,N-bis(2,4-dimethylphenyl)-3,3,11,11-tetramethylpentacyclo[10.8.0.02,10.04,9.015,20]icosa-1(12),2(10),4,6,8,13,15,17,19-nonaen-14-amine;ethane.
What is the SMILES notation for N,N-bis(2,4-dimethylphenyl)-3,3,11,11-tetramethylpentacyclo[10.8.0.02,10.04,9.015,20]icosa-1(12),2(10),4,6,8,13,15,17,19-nonaen-14-amine;ethane?
The canonical SMILES for N,N-bis(2,4-dimethylphenyl)-3,3,11,11-tetramethylpentacyclo[10.8.0.02,10.04,9.015,20]icosa-1(12),2(10),4,6,8,13,15,17,19-nonaen-14-amine;ethane is CC.CC.Cc1ccc(N(c2ccc(C)cc2C)c2cc3c(c4ccccc24)C2=C(c4ccccc4C2(C)C)C3(C)C)c(C)c1.
What is the InChIKey of N,N-bis(2,4-dimethylphenyl)-3,3,11,11-tetramethylpentacyclo[10.8.0.02,10.04,9.015,20]icosa-1(12),2(10),4,6,8,13,15,17,19-nonaen-14-amine;ethane?
The InChIKey is QJBRBNLVSZASNE-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H39N.2C2H6/c1-24-17-19-33(26(3)21-24)41(34-20-18-25(2)22-27(34)4)35-23-32-36(29-14-10-9-13-28(29)35)38-37(40(32,7)8)30-15-11-12-16-31(30)39(38,5)6;2*1-2/h9-23H,1-8H3;2*1-2H3.
What are the key properties of N,N-bis(2,4-dimethylphenyl)-3,3,11,11-tetramethylpentacyclo[10.8.0.02,10.04,9.015,20]icosa-1(12),2(10),4,6,8,13,15,17,19-nonaen-14-amine;ethane?
N,N-bis(2,4-dimethylphenyl)-3,3,11,11-tetramethylpentacyclo[10.8.0.02,10.04,9.015,20]icosa-1(12),2(10),4,6,8,13,15,17,19-nonaen-14-amine;ethane has a molecular weight of 593.90 g/mol, XLogP of 13.09, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-bis(2,4-dimethylphenyl)-3,3,11,11-tetramethylpentacyclo[10.8.0.02,10.04,9.015,20]icosa-1(12),2(10),4,6,8,13,15,17,19-nonaen-14-amine;ethane is sourced from PubChem (CID 145100492), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).