16,16-dimethyl-N-phenyl-N-(4-phenylphenyl)hexacyclo[12.11.0.02,11.03,8.015,23.017,22]pentacosa-1(14),2(11),3(8),4,6,9,12,15(23),17,19,21,24-dodecaen-6-amine

C45H33N — CID 164721855

IUPAC16,16-dimethyl-N-phenyl-N-(4-phenylphenyl)hexacyclo[12.11.0.02,11.03,8.015,23.017,22]pentacosa-1(14),2(11),3(8),4,6,9,12,15(23),17,19,21,24-dodecaen-6-amine
SMILESCC1(C)c2ccccc2-c2ccc3c(ccc4ccc5cc(N(c6ccccc6)c6ccc(-c7ccccc7)cc6)ccc5c43)c21
InChIInChI=1S/C45H33N/c1-45(2)42-16-10-9-15-38(42)40-28-27-39-41(44(40)45)25-21-32-17-18-33-29-36(24-26-37(33)43(32)39)46(34-13-7-4-8-14-34)35-22-19-31(20-23-35)30-11-5-3-6-12-30/h3-29H,1-2H3
InChIKeyLBALEGFLLUSGQC-UHFFFAOYSA-N
MW587.77 g/mol
LogP12.59
Rot. Bonds4

About 16,16-dimethyl-N-phenyl-N-(4-phenylphenyl)hexacyclo[12.11.0.02,11.03,8.015,23.017,22]pentacosa-1(14),2(11),3(8),4,6,9,12,15(23),17,19,21,24-dodecaen-6-amine

16,16-dimethyl-N-phenyl-N-(4-phenylphenyl)hexacyclo[12.11.0.02,11.03,8.015,23.017,22]pentacosa-1(14),2(11),3(8),4,6,9,12,15(23),17,19,21,24-dodecaen-6-amine (PubChem CID 164721855) has the molecular formula C45H33N and a molecular weight of 587.77 g/mol. Its IUPAC name is 16,16-dimethyl-N-phenyl-N-(4-phenylphenyl)hexacyclo[12.11.0.02,11.03,8.015,23.017,22]pentacosa-1(14),2(11),3(8),4,6,9,12,15(23),17,19,21,24-dodecaen-6-amine.

Molecular Properties

Compound Name16,16-dimethyl-N-phenyl-N-(4-phenylphenyl)hexacyclo[12.11.0.02,11.03,8.015,23.017,22]pentacosa-1(14),2(11),3(8),4,6,9,12,15(23),17,19,21,24-dodecaen-6-amine
PubChem CID164721855
Molecular FormulaC45H33N
Molecular Weight587.77 g/mol
Exact Mass587.26
IUPAC Name16,16-dimethyl-N-phenyl-N-(4-phenylphenyl)hexacyclo[12.11.0.02,11.03,8.015,23.017,22]pentacosa-1(14),2(11),3(8),4,6,9,12,15(23),17,19,21,24-dodecaen-6-amine
SMILESCC1(C)c2ccccc2-c2ccc3c(ccc4ccc5cc(N(c6ccccc6)c6ccc(-c7ccccc7)cc6)ccc5c43)c21
InChIInChI=1S/C45H33N/c1-45(2)42-16-10-9-15-38(42)40-28-27-39-41(44(40)45)25-21-32-17-18-33-29-36(24-26-37(33)43(32)39)46(34-13-7-4-8-14-34)35-22-19-31(20-23-35)30-11-5-3-6-12-30/h3-29H,1-2H3
InChIKeyLBALEGFLLUSGQC-UHFFFAOYSA-N
XLogP12.59
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500587.77
LogP ≤ 512.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze 16,16-dimethyl-N-phenyl-N-(4-phenylphenyl)hexacyclo[12.11.0.02,11.03,8.015,23.017,22]pentacosa-1(14),2(11),3(8),4,6,9,12,15(23),17,19,21,24-dodecaen-6-amine with MolForge

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Related Compounds

24,24-dimethyl-N-naphthalen-2-yl-N-(4-phenylphenyl)hexacyclo[12.11.0.02,11.03,8.017,25.018,23]pentacosa-1(14),2(11),3(8),4,6,9,12,15,17(25),18,20,22-dodecaen-6-amine
CID 164721921
N-[4-(11,11-dimethylbenzo[a]fluoren-2-yl)phenyl]-4-phenyl-N-(4-phenylphenyl)aniline
CID 139363610
N-(9,9-dimethylfluoren-2-yl)-N-(3-phenylphenyl)benzo[g]phenanthren-3-amine
CID 167184258
N-(11,11-dimethylbenzo[a]fluoren-3-yl)-11,11-dimethyl-N-(4-phenylphenyl)benzo[b]fluoren-2-amine;N-(9,9-dimethylfluoren-2-yl)-11,11-dimethyl-N-(4-phenylphenyl)benzo[a]fluoren-3-amine;N-(9,9-dimethylfluoren-3-yl)-11,11-dimethyl-N-(4-phenylphenyl)benzo[a]fluoren-3-amine
CID 159039363
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
11,11-dimethyl-N,N-diphenylbenzo[a]fluoren-3-amine;11,11-dimethyl-N,N-diphenyl-2-[4-(N-phenylanilino)phenyl]benzo[b]fluoren-8-amine;11,11-dimethyl-N,N-diphenyl-8-[4-(N-phenylanilino)phenyl]benzo[b]fluoren-2-amine
CID 163735962
N-(9,9-dimethylfluoren-3-yl)-N-(3-phenylphenyl)benzo[g]phenanthren-3-amine
CID 167183227
2-N-(9,9-dimethylfluoren-2-yl)-7-N-[7-(N-(9,9-dimethylfluoren-2-yl)anilino)phenanthren-2-yl]-2-N,7-N-diphenylphenanthrene-2,7-diamine;2-N,7-N-dinaphthalen-1-yl-2-N-[7-(N-naphthalen-1-ylanilino)phenanthren-2-yl]-7-N-phenylphenanthrene-2,7-diamine;2-N-naphthalen-1-yl-7-N-[7-(N-naphthalen-1-ylanilino)phenanthren-2-yl]-2-N-phenyl-7-N-(4-phenylphenyl)phenanthrene-2,7-diamine
CID 158290526
N-(4-chrysen-5-ylphenyl)-9,9-dimethyl-N-(3-phenylphenyl)fluoren-2-amine
CID 170675737
11,11-dimethyl-6-phenyl-N,N-bis(4-phenylphenyl)benzo[a]fluoren-2-amine
CID 169280503
N-(9,9-dimethylfluoren-2-yl)-N-[4-(4-phenylphenyl)phenyl]heptacyclo[12.10.2.26,9.02,7.08,13.018,26.021,25]octacosa-1(24),2(7),3,5,8,10,12,14,16,18(26),19,21(25),22,27-tetradecaen-4-amine
CID 167412224
9,9-dimethyl-N-(4-phenanthren-4-ylphenyl)-N-(4-phenylphenyl)fluoren-2-amine
CID 118368668

Frequently Asked Questions

What is the IUPAC name of 16,16-dimethyl-N-phenyl-N-(4-phenylphenyl)hexacyclo[12.11.0.02,11.03,8.015,23.017,22]pentacosa-1(14),2(11),3(8),4,6,9,12,15(23),17,19,21,24-dodecaen-6-amine?
The IUPAC name of 16,16-dimethyl-N-phenyl-N-(4-phenylphenyl)hexacyclo[12.11.0.02,11.03,8.015,23.017,22]pentacosa-1(14),2(11),3(8),4,6,9,12,15(23),17,19,21,24-dodecaen-6-amine (CID 164721855) is 16,16-dimethyl-N-phenyl-N-(4-phenylphenyl)hexacyclo[12.11.0.02,11.03,8.015,23.017,22]pentacosa-1(14),2(11),3(8),4,6,9,12,15(23),17,19,21,24-dodecaen-6-amine.
What is the SMILES notation for 16,16-dimethyl-N-phenyl-N-(4-phenylphenyl)hexacyclo[12.11.0.02,11.03,8.015,23.017,22]pentacosa-1(14),2(11),3(8),4,6,9,12,15(23),17,19,21,24-dodecaen-6-amine?
The canonical SMILES for 16,16-dimethyl-N-phenyl-N-(4-phenylphenyl)hexacyclo[12.11.0.02,11.03,8.015,23.017,22]pentacosa-1(14),2(11),3(8),4,6,9,12,15(23),17,19,21,24-dodecaen-6-amine is CC1(C)c2ccccc2-c2ccc3c(ccc4ccc5cc(N(c6ccccc6)c6ccc(-c7ccccc7)cc6)ccc5c43)c21.
What is the InChIKey of 16,16-dimethyl-N-phenyl-N-(4-phenylphenyl)hexacyclo[12.11.0.02,11.03,8.015,23.017,22]pentacosa-1(14),2(11),3(8),4,6,9,12,15(23),17,19,21,24-dodecaen-6-amine?
The InChIKey is LBALEGFLLUSGQC-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H33N/c1-45(2)42-16-10-9-15-38(42)40-28-27-39-41(44(40)45)25-21-32-17-18-33-29-36(24-26-37(33)43(32)39)46(34-13-7-4-8-14-34)35-22-19-31(20-23-35)30-11-5-3-6-12-30/h3-29H,1-2H3.
What are the key properties of 16,16-dimethyl-N-phenyl-N-(4-phenylphenyl)hexacyclo[12.11.0.02,11.03,8.015,23.017,22]pentacosa-1(14),2(11),3(8),4,6,9,12,15(23),17,19,21,24-dodecaen-6-amine?
16,16-dimethyl-N-phenyl-N-(4-phenylphenyl)hexacyclo[12.11.0.02,11.03,8.015,23.017,22]pentacosa-1(14),2(11),3(8),4,6,9,12,15(23),17,19,21,24-dodecaen-6-amine has a molecular weight of 587.77 g/mol, XLogP of 12.59, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 16,16-dimethyl-N-phenyl-N-(4-phenylphenyl)hexacyclo[12.11.0.02,11.03,8.015,23.017,22]pentacosa-1(14),2(11),3(8),4,6,9,12,15(23),17,19,21,24-dodecaen-6-amine is sourced from PubChem (CID 164721855), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).