N-[3-(17,17-dimethyl-6-hexacyclo[12.11.0.02,11.03,8.016,24.018,23]pentacosa-1(25),2(11),3(8),4,6,9,12,14,16(24),18,20,22-dodecaenyl)phenyl]-N,2-diphenylaniline

C51H37N — CID 164721630

IUPACN-[3-(17,17-dimethyl-6-hexacyclo[12.11.0.02,11.03,8.016,24.018,23]pentacosa-1(25),2(11),3(8),4,6,9,12,14,16(24),18,20,22-dodecaenyl)phenyl]-N,2-diphenylaniline
SMILESCC1(C)c2ccccc2-c2cc3c(ccc4ccc5cc(-c6cccc(N(c7ccccc7)c7ccccc7-c7ccccc7)c6)ccc5c43)cc21
InChIInChI=1S/C51H37N/c1-51(2)47-22-11-9-21-44(47)46-33-45-39(32-48(46)51)27-25-35-24-26-38-30-37(28-29-43(38)50(35)45)36-16-13-19-41(31-36)52(40-17-7-4-8-18-40)49-23-12-10-20-42(49)34-14-5-3-6-15-34/h3-33H,1-2H3
InChIKeyVKBOHJNLHGYYKQ-UHFFFAOYSA-N
MW663.86 g/mol
LogP14.26
Rot. Bonds5

About N-[3-(17,17-dimethyl-6-hexacyclo[12.11.0.02,11.03,8.016,24.018,23]pentacosa-1(25),2(11),3(8),4,6,9,12,14,16(24),18,20,22-dodecaenyl)phenyl]-N,2-diphenylaniline

N-[3-(17,17-dimethyl-6-hexacyclo[12.11.0.02,11.03,8.016,24.018,23]pentacosa-1(25),2(11),3(8),4,6,9,12,14,16(24),18,20,22-dodecaenyl)phenyl]-N,2-diphenylaniline (PubChem CID 164721630) has the molecular formula C51H37N and a molecular weight of 663.86 g/mol. Its IUPAC name is N-[3-(17,17-dimethyl-6-hexacyclo[12.11.0.02,11.03,8.016,24.018,23]pentacosa-1(25),2(11),3(8),4,6,9,12,14,16(24),18,20,22-dodecaenyl)phenyl]-N,2-diphenylaniline.

Molecular Properties

Compound NameN-[3-(17,17-dimethyl-6-hexacyclo[12.11.0.02,11.03,8.016,24.018,23]pentacosa-1(25),2(11),3(8),4,6,9,12,14,16(24),18,20,22-dodecaenyl)phenyl]-N,2-diphenylaniline
PubChem CID164721630
Molecular FormulaC51H37N
Molecular Weight663.86 g/mol
Exact Mass663.29
IUPAC NameN-[3-(17,17-dimethyl-6-hexacyclo[12.11.0.02,11.03,8.016,24.018,23]pentacosa-1(25),2(11),3(8),4,6,9,12,14,16(24),18,20,22-dodecaenyl)phenyl]-N,2-diphenylaniline
SMILESCC1(C)c2ccccc2-c2cc3c(ccc4ccc5cc(-c6cccc(N(c7ccccc7)c7ccccc7-c7ccccc7)c6)ccc5c43)cc21
InChIInChI=1S/C51H37N/c1-51(2)47-22-11-9-21-44(47)46-33-45-39(32-48(46)51)27-25-35-24-26-38-30-37(28-29-43(38)50(35)45)36-16-13-19-41(31-36)52(40-17-7-4-8-18-40)49-23-12-10-20-42(49)34-14-5-3-6-15-34/h3-33H,1-2H3
InChIKeyVKBOHJNLHGYYKQ-UHFFFAOYSA-N
XLogP14.26
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500663.86
LogP ≤ 514.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze N-[3-(17,17-dimethyl-6-hexacyclo[12.11.0.02,11.03,8.016,24.018,23]pentacosa-1(25),2(11),3(8),4,6,9,12,14,16(24),18,20,22-dodecaenyl)phenyl]-N,2-diphenylaniline with MolForge

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Related Compounds

9,9-dimethyl-N-[4-(6-pentacyclo[12.8.0.02,11.03,8.017,22]docosa-1(14),2(11),3(8),4,6,9,12,15,17,19,21-undecaenyl)phenyl]-N-(3-phenylphenyl)fluoren-2-amine
CID 177100656
9,9-dimethyl-N-[2-(5-pentacyclo[12.8.0.02,11.03,8.017,22]docosa-1(14),2(11),3(8),4,6,9,12,15,17,19,21-undecaenyl)phenyl]-N-(2-phenylphenyl)fluoren-2-amine
CID 177100506
10,10-dimethyl-N-(3-phenylphenyl)-N-(4-phenylphenyl)pentacyclo[11.8.0.03,11.04,9.014,19]henicosa-1,3(11),4,6,8,12,14(19),15,17,20-decaen-18-amine
CID 168739653
9,9-dimethyl-N-[4-(3-naphthalen-2-ylphenyl)phenyl]-N-[2-(4-phenylphenyl)phenyl]fluoren-2-amine
CID 166566031
N-(4-benzo[g]phenanthren-3-ylphenyl)-9,9-dimethyl-N-(3-naphthalen-1-ylphenyl)fluoren-3-amine
CID 167181893
N-[3-(3-benzo[g]phenanthren-3-ylphenyl)phenyl]-N-(4-naphthalen-1-ylphenyl)-2-phenylaniline
CID 167183896
N-[4-(9,9-dimethylfluoren-2-yl)phenyl]-N-(3-naphthalen-1-ylphenyl)-2-(4-phenylphenyl)aniline
CID 167324461
N-(4-benzo[g]phenanthren-3-ylphenyl)-9,9-dimethyl-N-phenylfluoren-4-amine
CID 167184501
N-(9,9-dimethylfluoren-2-yl)-N-(3-phenylphenyl)benzo[g]phenanthren-3-amine
CID 167184258
N-(9,9-dimethylfluoren-3-yl)-N-(3-phenylphenyl)benzo[g]phenanthren-3-amine
CID 167183227
9,9-dimethyl-N-[2-(5-pentacyclo[12.8.0.02,11.03,8.017,22]docosa-1(14),2(11),3(8),4,6,9,12,15,17,19,21-undecaenyl)phenyl]-N-(4-phenylphenyl)fluoren-3-amine
CID 177100674
9,9-dimethyl-N-(3-phenanthren-9-ylphenyl)-N-(4-phenylphenyl)fluoren-2-amine;9,9-dimethyl-N-(3-phenanthren-9-ylphenyl)-N-(4-phenylphenyl)fluoren-3-amine;N-(3-phenanthren-9-ylphenyl)-2-phenyl-N-(4-phenylphenyl)aniline;N-(3-phenanthren-9-ylphenyl)-3-phenyl-N-(4-phenylphenyl)aniline
CID 158155243

Frequently Asked Questions

What is the IUPAC name of N-[3-(17,17-dimethyl-6-hexacyclo[12.11.0.02,11.03,8.016,24.018,23]pentacosa-1(25),2(11),3(8),4,6,9,12,14,16(24),18,20,22-dodecaenyl)phenyl]-N,2-diphenylaniline?
The IUPAC name of N-[3-(17,17-dimethyl-6-hexacyclo[12.11.0.02,11.03,8.016,24.018,23]pentacosa-1(25),2(11),3(8),4,6,9,12,14,16(24),18,20,22-dodecaenyl)phenyl]-N,2-diphenylaniline (CID 164721630) is N-[3-(17,17-dimethyl-6-hexacyclo[12.11.0.02,11.03,8.016,24.018,23]pentacosa-1(25),2(11),3(8),4,6,9,12,14,16(24),18,20,22-dodecaenyl)phenyl]-N,2-diphenylaniline.
What is the SMILES notation for N-[3-(17,17-dimethyl-6-hexacyclo[12.11.0.02,11.03,8.016,24.018,23]pentacosa-1(25),2(11),3(8),4,6,9,12,14,16(24),18,20,22-dodecaenyl)phenyl]-N,2-diphenylaniline?
The canonical SMILES for N-[3-(17,17-dimethyl-6-hexacyclo[12.11.0.02,11.03,8.016,24.018,23]pentacosa-1(25),2(11),3(8),4,6,9,12,14,16(24),18,20,22-dodecaenyl)phenyl]-N,2-diphenylaniline is CC1(C)c2ccccc2-c2cc3c(ccc4ccc5cc(-c6cccc(N(c7ccccc7)c7ccccc7-c7ccccc7)c6)ccc5c43)cc21.
What is the InChIKey of N-[3-(17,17-dimethyl-6-hexacyclo[12.11.0.02,11.03,8.016,24.018,23]pentacosa-1(25),2(11),3(8),4,6,9,12,14,16(24),18,20,22-dodecaenyl)phenyl]-N,2-diphenylaniline?
The InChIKey is VKBOHJNLHGYYKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C51H37N/c1-51(2)47-22-11-9-21-44(47)46-33-45-39(32-48(46)51)27-25-35-24-26-38-30-37(28-29-43(38)50(35)45)36-16-13-19-41(31-36)52(40-17-7-4-8-18-40)49-23-12-10-20-42(49)34-14-5-3-6-15-34/h3-33H,1-2H3.
What are the key properties of N-[3-(17,17-dimethyl-6-hexacyclo[12.11.0.02,11.03,8.016,24.018,23]pentacosa-1(25),2(11),3(8),4,6,9,12,14,16(24),18,20,22-dodecaenyl)phenyl]-N,2-diphenylaniline?
N-[3-(17,17-dimethyl-6-hexacyclo[12.11.0.02,11.03,8.016,24.018,23]pentacosa-1(25),2(11),3(8),4,6,9,12,14,16(24),18,20,22-dodecaenyl)phenyl]-N,2-diphenylaniline has a molecular weight of 663.86 g/mol, XLogP of 14.26, 5 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(17,17-dimethyl-6-hexacyclo[12.11.0.02,11.03,8.016,24.018,23]pentacosa-1(25),2(11),3(8),4,6,9,12,14,16(24),18,20,22-dodecaenyl)phenyl]-N,2-diphenylaniline is sourced from PubChem (CID 164721630), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).