15,15-dioctyl-3-N,3-N,10-N,10-N-tetraphenyltetracyclo[10.2.1.05,14.08,13]pentadeca-1(14),2,4,6,8,10,12-heptaene-3,10-diamine

C55H60N2 — CID 59431075

IUPAC15,15-dioctyl-3-N,3-N,10-N,10-N-tetraphenyltetracyclo[10.2.1.05,14.08,13]pentadeca-1(14),2,4,6,8,10,12-heptaene-3,10-diamine
SMILESCCCCCCCCC1(CCCCCCCC)c2cc(N(c3ccccc3)c3ccccc3)cc3ccc4cc(N(c5ccccc5)c5ccccc5)cc1c4c23
InChIInChI=1S/C55H60N2/c1-3-5-7-9-11-25-37-55(38-26-12-10-8-6-4-2)51-41-49(56(45-27-17-13-18-28-45)46-29-19-14-20-30-46)39-43-35-36-44-40-50(42-52(55)54(44)53(43)51)57(47-31-21-15-22-32-47)48-33-23-16-24-34-48/h13-24,27-36,39-42H,3-12,25-26,37-38H2,1-2H3
InChIKeyTYUYZYNRTCVXEZ-UHFFFAOYSA-N
MW749.10 g/mol
LogP17.03
Rot. Bonds20

About 15,15-dioctyl-3-N,3-N,10-N,10-N-tetraphenyltetracyclo[10.2.1.05,14.08,13]pentadeca-1(14),2,4,6,8,10,12-heptaene-3,10-diamine

15,15-dioctyl-3-N,3-N,10-N,10-N-tetraphenyltetracyclo[10.2.1.05,14.08,13]pentadeca-1(14),2,4,6,8,10,12-heptaene-3,10-diamine (PubChem CID 59431075) has the molecular formula C55H60N2 and a molecular weight of 749.10 g/mol. Its IUPAC name is 15,15-dioctyl-3-N,3-N,10-N,10-N-tetraphenyltetracyclo[10.2.1.05,14.08,13]pentadeca-1(14),2,4,6,8,10,12-heptaene-3,10-diamine.

Molecular Properties

Compound Name15,15-dioctyl-3-N,3-N,10-N,10-N-tetraphenyltetracyclo[10.2.1.05,14.08,13]pentadeca-1(14),2,4,6,8,10,12-heptaene-3,10-diamine
PubChem CID59431075
Molecular FormulaC55H60N2
Molecular Weight749.10 g/mol
Exact Mass748.48
IUPAC Name15,15-dioctyl-3-N,3-N,10-N,10-N-tetraphenyltetracyclo[10.2.1.05,14.08,13]pentadeca-1(14),2,4,6,8,10,12-heptaene-3,10-diamine
SMILESCCCCCCCCC1(CCCCCCCC)c2cc(N(c3ccccc3)c3ccccc3)cc3ccc4cc(N(c5ccccc5)c5ccccc5)cc1c4c23
InChIInChI=1S/C55H60N2/c1-3-5-7-9-11-25-37-55(38-26-12-10-8-6-4-2)51-41-49(56(45-27-17-13-18-28-45)46-29-19-14-20-30-46)39-43-35-36-44-40-50(42-52(55)54(44)53(43)51)57(47-31-21-15-22-32-47)48-33-23-16-24-34-48/h13-24,27-36,39-42H,3-12,25-26,37-38H2,1-2H3
InChIKeyTYUYZYNRTCVXEZ-UHFFFAOYSA-N
XLogP17.03
TPSA6.48 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds20
Heavy Atoms57
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500749.10
LogP ≤ 517.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 15,15-dioctyl-3-N,3-N,10-N,10-N-tetraphenyltetracyclo[10.2.1.05,14.08,13]pentadeca-1(14),2,4,6,8,10,12-heptaene-3,10-diamine with MolForge

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Related Compounds

2-N,7-N-bis(4-bromophenyl)-9,9-dioctyl-2-N,7-N-diphenylfluorene-2,7-diamine
CID 59533074
2-N,7-N-bis(3-methylphenyl)-9,9-dioctyl-2-N,7-N-diphenylfluorene-2,7-diamine
CID 102383960
9,9-dioctyl-2-N,7-N-diphenyl-2-N,7-N-bis[4-[4-[4-(3-phenylphenyl)-N-[4-(3-phenylphenyl)phenyl]anilino]phenyl]phenyl]fluorene-2,7-diamine
CID 59566452
[9,9-dihexyl-7-(N-phenylanilino)fluoren-2-yl]boronic acid
CID 91666305
[9,9-dioctyl-7-(N-phenylanilino)fluoren-2-yl]boronic acid
CID 86228244
9-butyl-2-N,2-N,7-N,7-N-tetraphenyl-9-propylfluorene-2,7-diamine
CID 71228215
N-[4-[9,9-dihexyl-7-[4-(N-(4-methylphenyl)anilino)phenyl]fluoren-2-yl]phenyl]-4-methyl-N-phenylaniline
CID 58251082
9,9-dihexyl-N,N-bis[4-[2-[4-(N-phenylanilino)phenyl]ethenyl]phenyl]fluoren-2-amine
CID 59470044
9,9-didecyl-7-(N-phenylanilino)fluorene-2-carbaldehyde
CID 22723475
2-N-[7-[5-[7-[bis[9,9-dihexyl-7-(N-phenylanilino)fluoren-2-yl]amino]-9,9-dihexylfluoren-2-yl]-1,3,4-oxadiazol-2-yl]-9,9-dihexylfluoren-2-yl]-2-N-[9,9-dihexyl-7-(N-phenylanilino)fluoren-2-yl]-9,9-dihexyl-7-N,7-N-diphenylfluorene-2,7-diamine
CID 57384197
6,6,12,12-tetraoctyl-2-N,8-N-diphenyl-2-N,8-N-bis(1,1,3,3-tetramethyl-2H-inden-5-yl)indeno[1,2-b]fluorene-2,8-diamine
CID 154982044
2-N,2-N,7-N,7-N-tetrakis(4-bromophenyl)-9,9-dihexylfluorene-2,7-diamine
CID 134849382

Frequently Asked Questions

What is the IUPAC name of 15,15-dioctyl-3-N,3-N,10-N,10-N-tetraphenyltetracyclo[10.2.1.05,14.08,13]pentadeca-1(14),2,4,6,8,10,12-heptaene-3,10-diamine?
The IUPAC name of 15,15-dioctyl-3-N,3-N,10-N,10-N-tetraphenyltetracyclo[10.2.1.05,14.08,13]pentadeca-1(14),2,4,6,8,10,12-heptaene-3,10-diamine (CID 59431075) is 15,15-dioctyl-3-N,3-N,10-N,10-N-tetraphenyltetracyclo[10.2.1.05,14.08,13]pentadeca-1(14),2,4,6,8,10,12-heptaene-3,10-diamine.
What is the SMILES notation for 15,15-dioctyl-3-N,3-N,10-N,10-N-tetraphenyltetracyclo[10.2.1.05,14.08,13]pentadeca-1(14),2,4,6,8,10,12-heptaene-3,10-diamine?
The canonical SMILES for 15,15-dioctyl-3-N,3-N,10-N,10-N-tetraphenyltetracyclo[10.2.1.05,14.08,13]pentadeca-1(14),2,4,6,8,10,12-heptaene-3,10-diamine is CCCCCCCCC1(CCCCCCCC)c2cc(N(c3ccccc3)c3ccccc3)cc3ccc4cc(N(c5ccccc5)c5ccccc5)cc1c4c23.
What is the InChIKey of 15,15-dioctyl-3-N,3-N,10-N,10-N-tetraphenyltetracyclo[10.2.1.05,14.08,13]pentadeca-1(14),2,4,6,8,10,12-heptaene-3,10-diamine?
The InChIKey is TYUYZYNRTCVXEZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C55H60N2/c1-3-5-7-9-11-25-37-55(38-26-12-10-8-6-4-2)51-41-49(56(45-27-17-13-18-28-45)46-29-19-14-20-30-46)39-43-35-36-44-40-50(42-52(55)54(44)53(43)51)57(47-31-21-15-22-32-47)48-33-23-16-24-34-48/h13-24,27-36,39-42H,3-12,25-26,37-38H2,1-2H3.
What are the key properties of 15,15-dioctyl-3-N,3-N,10-N,10-N-tetraphenyltetracyclo[10.2.1.05,14.08,13]pentadeca-1(14),2,4,6,8,10,12-heptaene-3,10-diamine?
15,15-dioctyl-3-N,3-N,10-N,10-N-tetraphenyltetracyclo[10.2.1.05,14.08,13]pentadeca-1(14),2,4,6,8,10,12-heptaene-3,10-diamine has a molecular weight of 749.10 g/mol, XLogP of 17.03, 20 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 15,15-dioctyl-3-N,3-N,10-N,10-N-tetraphenyltetracyclo[10.2.1.05,14.08,13]pentadeca-1(14),2,4,6,8,10,12-heptaene-3,10-diamine is sourced from PubChem (CID 59431075), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).