9,18-bis[4-(2-phenylpropan-2-yl)-N-[4-(2-phenylpropan-2-yl)phenyl]anilino]hexacyclo[11.7.1.14,20.02,11.03,8.017,21]docosa-1(21),2,4,6,8,10,13,15,17,19-decaene-12,22-dione

C82H68N2O2 — CID 20679838

IUPAC9,18-bis[4-(2-phenylpropan-2-yl)-N-[4-(2-phenylpropan-2-yl)phenyl]anilino]hexacyclo[11.7.1.14,20.02,11.03,8.017,21]docosa-1(21),2,4,6,8,10,13,15,17,19-decaene-12,22-dione
SMILESCC(C)(c1ccccc1)c1ccc(N(c2ccc(C(C)(C)c3ccccc3)cc2)c2cc3c4c5c2cccc5c(=O)c2cc(N(c5ccc(C(C)(C)c6ccccc6)cc5)c5ccc(C(C)(C)c6ccccc6)cc5)c5cccc(c3=O)c5c2-4)cc1
InChIInChI=1S/C82H68N2O2/c1-79(2,53-23-13-9-14-24-53)57-35-43-61(44-36-57)83(62-45-37-58(38-46-62)80(3,4)54-25-15-10-16-26-54)71-51-69-75-73-65(71)31-21-33-67(73)78(86)70-52-72(66-32-22-34-68(77(69)85)74(66)76(70)75)84(63-47-39-59(40-48-63)81(5,6)55-27-17-11-18-28-55)64-49-41-60(42-50-64)82(7,8)56-29-19-12-20-30-56/h9-52H,1-8H3
InChIKeyVIKAGCAOOXBTRI-UHFFFAOYSA-N
MW1113.46 g/mol
LogP20.68
Rot. Bonds14

About 9,18-bis[4-(2-phenylpropan-2-yl)-N-[4-(2-phenylpropan-2-yl)phenyl]anilino]hexacyclo[11.7.1.14,20.02,11.03,8.017,21]docosa-1(21),2,4,6,8,10,13,15,17,19-decaene-12,22-dione

9,18-bis[4-(2-phenylpropan-2-yl)-N-[4-(2-phenylpropan-2-yl)phenyl]anilino]hexacyclo[11.7.1.14,20.02,11.03,8.017,21]docosa-1(21),2,4,6,8,10,13,15,17,19-decaene-12,22-dione (PubChem CID 20679838) has the molecular formula C82H68N2O2 and a molecular weight of 1113.46 g/mol. Its IUPAC name is 9,18-bis[4-(2-phenylpropan-2-yl)-N-[4-(2-phenylpropan-2-yl)phenyl]anilino]hexacyclo[11.7.1.14,20.02,11.03,8.017,21]docosa-1(21),2,4,6,8,10,13,15,17,19-decaene-12,22-dione.

Molecular Properties

Compound Name9,18-bis[4-(2-phenylpropan-2-yl)-N-[4-(2-phenylpropan-2-yl)phenyl]anilino]hexacyclo[11.7.1.14,20.02,11.03,8.017,21]docosa-1(21),2,4,6,8,10,13,15,17,19-decaene-12,22-dione
PubChem CID20679838
Molecular FormulaC82H68N2O2
Molecular Weight1113.46 g/mol
Exact Mass1112.53
IUPAC Name9,18-bis[4-(2-phenylpropan-2-yl)-N-[4-(2-phenylpropan-2-yl)phenyl]anilino]hexacyclo[11.7.1.14,20.02,11.03,8.017,21]docosa-1(21),2,4,6,8,10,13,15,17,19-decaene-12,22-dione
SMILESCC(C)(c1ccccc1)c1ccc(N(c2ccc(C(C)(C)c3ccccc3)cc2)c2cc3c4c5c2cccc5c(=O)c2cc(N(c5ccc(C(C)(C)c6ccccc6)cc5)c5ccc(C(C)(C)c6ccccc6)cc5)c5cccc(c3=O)c5c2-4)cc1
InChIInChI=1S/C82H68N2O2/c1-79(2,53-23-13-9-14-24-53)57-35-43-61(44-36-57)83(62-45-37-58(38-46-62)80(3,4)54-25-15-10-16-26-54)71-51-69-75-73-65(71)31-21-33-67(73)78(86)70-52-72(66-32-22-34-68(77(69)85)74(66)76(70)75)84(63-47-39-59(40-48-63)81(5,6)55-27-17-11-18-28-55)64-49-41-60(42-50-64)82(7,8)56-29-19-12-20-30-56/h9-52H,1-8H3
InChIKeyVIKAGCAOOXBTRI-UHFFFAOYSA-N
XLogP20.68
TPSA40.62 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds14
Heavy Atoms86
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001113.46
LogP ≤ 520.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Analyze 9,18-bis[4-(2-phenylpropan-2-yl)-N-[4-(2-phenylpropan-2-yl)phenyl]anilino]hexacyclo[11.7.1.14,20.02,11.03,8.017,21]docosa-1(21),2,4,6,8,10,13,15,17,19-decaene-12,22-dione with MolForge

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Related Compounds

9,18-bis(4-methoxy-N-(4-methoxyphenyl)anilino)hexacyclo[11.7.1.14,20.02,11.03,8.017,21]docosa-1(21),2,4,6,8,10,13,15,17,19-decaene-12,22-dione
CID 168665181
6-N,6-N,25-N,25-N-tetrakis[4-(2-phenylpropan-2-yl)phenyl]-3,28-dioxaheptacyclo[15.11.0.02,14.04,13.07,12.018,27.019,24]octacosa-1(17),2(14),4(13),5,7,9,11,15,18(27),19,21,23,25-tridecaene-6,25-diamine
CID 155359449
1-N,1-N,3-N,3-N,6-N,6-N,8-N,8-N-octakis(4-tert-butylphenyl)pyrene-1,3,6,8-tetramine
CID 167403972
2-amino-6-[4-(2-phenylpropan-2-yl)-N-[4-(2-phenylpropan-2-yl)phenyl]anilino]phenol
CID 118185071
N,N-bis(4-tert-butylphenyl)phenanthren-9-amine
CID 177481694
12-N-(4-tert-butylphenyl)-6-N-(4-ethylphenyl)-6-N,12-N-diphenylchrysene-6,12-diamine
CID 90869700
N,N-diphenyl-3-[2-[3-(N-phenylanilino)phenyl]propan-2-yl]aniline
CID 122463724
4-(4-phenylphenyl)-N-[4-(4-phenylphenyl)phenyl]-N-[4-[2-[4-[4-(4-phenylphenyl)-N-[4-(4-phenylphenyl)phenyl]anilino]phenyl]propan-2-yl]phenyl]aniline
CID 158713141
1-N,1-N,3-N,3-N-tetrakis(4-tert-butylphenyl)pyrene-1,3-diamine
CID 146497193
3-N,6-N-bis(4-tert-butylphenyl)-3-N,6-N-diphenylbenzo[e]pyrene-3,6-diamine
CID 118581671
CID 20700347
CID 20700347
ethane;6-N,6-N,12-N,12-N-tetraphenylchrysene-6,12-diamine
CID 91063235

Frequently Asked Questions

What is the IUPAC name of 9,18-bis[4-(2-phenylpropan-2-yl)-N-[4-(2-phenylpropan-2-yl)phenyl]anilino]hexacyclo[11.7.1.14,20.02,11.03,8.017,21]docosa-1(21),2,4,6,8,10,13,15,17,19-decaene-12,22-dione?
The IUPAC name of 9,18-bis[4-(2-phenylpropan-2-yl)-N-[4-(2-phenylpropan-2-yl)phenyl]anilino]hexacyclo[11.7.1.14,20.02,11.03,8.017,21]docosa-1(21),2,4,6,8,10,13,15,17,19-decaene-12,22-dione (CID 20679838) is 9,18-bis[4-(2-phenylpropan-2-yl)-N-[4-(2-phenylpropan-2-yl)phenyl]anilino]hexacyclo[11.7.1.14,20.02,11.03,8.017,21]docosa-1(21),2,4,6,8,10,13,15,17,19-decaene-12,22-dione.
What is the SMILES notation for 9,18-bis[4-(2-phenylpropan-2-yl)-N-[4-(2-phenylpropan-2-yl)phenyl]anilino]hexacyclo[11.7.1.14,20.02,11.03,8.017,21]docosa-1(21),2,4,6,8,10,13,15,17,19-decaene-12,22-dione?
The canonical SMILES for 9,18-bis[4-(2-phenylpropan-2-yl)-N-[4-(2-phenylpropan-2-yl)phenyl]anilino]hexacyclo[11.7.1.14,20.02,11.03,8.017,21]docosa-1(21),2,4,6,8,10,13,15,17,19-decaene-12,22-dione is CC(C)(c1ccccc1)c1ccc(N(c2ccc(C(C)(C)c3ccccc3)cc2)c2cc3c4c5c2cccc5c(=O)c2cc(N(c5ccc(C(C)(C)c6ccccc6)cc5)c5ccc(C(C)(C)c6ccccc6)cc5)c5cccc(c3=O)c5c2-4)cc1.
What is the InChIKey of 9,18-bis[4-(2-phenylpropan-2-yl)-N-[4-(2-phenylpropan-2-yl)phenyl]anilino]hexacyclo[11.7.1.14,20.02,11.03,8.017,21]docosa-1(21),2,4,6,8,10,13,15,17,19-decaene-12,22-dione?
The InChIKey is VIKAGCAOOXBTRI-UHFFFAOYSA-N. The full InChI is InChI=1S/C82H68N2O2/c1-79(2,53-23-13-9-14-24-53)57-35-43-61(44-36-57)83(62-45-37-58(38-46-62)80(3,4)54-25-15-10-16-26-54)71-51-69-75-73-65(71)31-21-33-67(73)78(86)70-52-72(66-32-22-34-68(77(69)85)74(66)76(70)75)84(63-47-39-59(40-48-63)81(5,6)55-27-17-11-18-28-55)64-49-41-60(42-50-64)82(7,8)56-29-19-12-20-30-56/h9-52H,1-8H3.
What are the key properties of 9,18-bis[4-(2-phenylpropan-2-yl)-N-[4-(2-phenylpropan-2-yl)phenyl]anilino]hexacyclo[11.7.1.14,20.02,11.03,8.017,21]docosa-1(21),2,4,6,8,10,13,15,17,19-decaene-12,22-dione?
9,18-bis[4-(2-phenylpropan-2-yl)-N-[4-(2-phenylpropan-2-yl)phenyl]anilino]hexacyclo[11.7.1.14,20.02,11.03,8.017,21]docosa-1(21),2,4,6,8,10,13,15,17,19-decaene-12,22-dione has a molecular weight of 1113.46 g/mol, XLogP of 20.68, 14 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 9,18-bis[4-(2-phenylpropan-2-yl)-N-[4-(2-phenylpropan-2-yl)phenyl]anilino]hexacyclo[11.7.1.14,20.02,11.03,8.017,21]docosa-1(21),2,4,6,8,10,13,15,17,19-decaene-12,22-dione is sourced from PubChem (CID 20679838), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).