CID 89066380

C58H77N — CID 89066380

IUPAC—
SMILESC=C1C2CCC=CC2N(C2CCC(C3CCCC4(C5=C(C=CCC5)C5CC=CCC54)C4CC=CCC4C4(C(=C)C3)C3=CCCCC3C3=C4CCC=C3)CC2)C1CCCC
InChIInChI=1S/C58H77N/c1-4-5-31-55-40(3)44-20-10-17-32-56(44)59(55)43-35-33-41(34-36-43)42-19-18-37-57(49-25-11-6-21-45(49)46-22-7-12-26-50(46)57)53-29-15-16-30-54(53)58(39(2)38-42)51-27-13-8-23-47(51)48-24-9-14-28-52(48)58/h6-8,11,15-17,22-23,28,32,41-45,48-49,53-56H,2-5,9-10,12-14,18-21,24-27,29-31,33-38H2,1H3
InChIKeyNWUCPZZBOWEGAZ-UHFFFAOYSA-N
MW788.26 g/mol
LogP15.24
Rot. Bonds5

About CID 89066380

CID 89066380 (PubChem CID 89066380) has the molecular formula C58H77N and a molecular weight of 788.26 g/mol.

Molecular Properties

Compound NameCID 89066380
PubChem CID89066380
Molecular FormulaC58H77N
Molecular Weight788.26 g/mol
Exact Mass787.61
IUPAC Name—
SMILESC=C1C2CCC=CC2N(C2CCC(C3CCCC4(C5=C(C=CCC5)C5CC=CCC54)C4CC=CCC4C4(C(=C)C3)C3=CCCCC3C3=C4CCC=C3)CC2)C1CCCC
InChIInChI=1S/C58H77N/c1-4-5-31-55-40(3)44-20-10-17-32-56(44)59(55)43-35-33-41(34-36-43)42-19-18-37-57(49-25-11-6-21-45(49)46-22-7-12-26-50(46)57)53-29-15-16-30-54(53)58(39(2)38-42)51-27-13-8-23-47(51)48-24-9-14-28-52(48)58/h6-8,11,15-17,22-23,28,32,41-45,48-49,53-56H,2-5,9-10,12-14,18-21,24-27,29-31,33-38H2,1H3
InChIKeyNWUCPZZBOWEGAZ-UHFFFAOYSA-N
XLogP15.24
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms59
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500788.26
LogP ≤ 515.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

31-Dodecyl-32-methyl-32-azaheptadecacyclo[27.13.1.02,27.03,8.04,42.07,11.09,26.010,15.014,18.016,25.017,22.021,35.023,34.024,28.030,34.030,38.039,43]tritetraconta-1(42),2(27),3,5,7(11),9(26),12,16(25),19,21(35),22,24(28),29(43),36,38,40-hexadecaene
CID 58068088
(1Z,6Z,8E,10E)-4-(1,2,4a,5,6,8a-hexahydronaphthalen-2-yl)-6-cyclohexa-1,5-dien-1-yl-9,10-dimethyl-2-[3-(3-methylheptan-3-yl)cyclohexyl]-4-azabicyclo[9.4.0]pentadeca-1,6,8,10,12-pentaene
CID 88530063
2-[(E)-2,3-bis(ethenyl)-6-(4-methylcyclohexyl)hept-1-enyl]-1-cyclohex-3-en-1-yl-3-ethyl-2,3,3a,6,7,7a-hexahydroindole
CID 88855686
2-N,7-N-bis(4,4a,5,6-tetrahydronaphthalen-2-yl)-2-N,7-N-di(cyclohexa-2,4-dien-1-yl)-9,9-dimethyl-1,5,6,9a-tetrahydrofluorene-2,7-diamine
CID 89017121
2-N,7-N-di(cyclohexa-2,4-dien-1-yl)-9,9-dimethyl-2-N,7-N-bis(3,4,7,8-tetrahydronaphthalen-1-yl)-1,5,6,9a-tetrahydrofluorene-2,7-diamine
CID 89017140
2-N,7-N-bis(4,4a,5,6-tetrahydronaphthalen-1-yl)-2-N,7-N-bis(4-tert-butylcyclohexa-2,4-dien-1-yl)-9,9-dimethyl-1,5,6,9a-tetrahydrofluorene-2,7-diamine
CID 89017172
CID 89066378
CID 89066378
2-(9-Cyclohexa-2,4-dien-1-yl-1,4,4a,4b,8a,9a-hexahydrocarbazol-2-yl)-7-(9-cyclohexa-1,5-dien-1-yl-1,2,3,4,4b,8a-hexahydrocarbazol-2-yl)-10-(3,4,5,6,9,10-hexahydrophenanthren-2-yl)-9,9-dimethyl-4a,8a,9a,10a-tetrahydroacridine
CID 89703760
N-cyclohex-2-en-1-yl-N-(4-cyclohex-3-en-1-ylcyclohex-3-en-1-yl)spiro[3,4,4b,5,6,7,8,8a-octahydrofluorene-9,23'-hexacyclo[12.11.0.02,7.08,13.016,24.017,22]pentacosa-2(7),20,24-triene]-3-amine
CID 126712582
9-Cyclohex-3-en-1-yl-3-spiro[3,4,4b,5,6,7,8,8a-octahydrofluorene-9,23'-hexacyclo[12.11.0.02,7.08,13.016,24.017,22]pentacosa-1(14),5,11,15,18,20-hexaene]-1-yl-2,3,4b,8a-tetrahydrocarbazole
CID 126712876
9-(5-cyclohexa-1,3-dien-1-yl-3-cyclohexa-2,4-dien-1-ylcyclohexa-2,4-dien-1-yl)-7-(4-cyclohexa-2,4-dien-1-yl-1-methylcyclohexa-2,4-dien-1-yl)-4a-methyl-2,3,4,5,6,9a-hexahydro-1H-carbazole
CID 129022509
1-[9-(3-Cyclohexa-1,3-dien-1-ylcyclohexa-2,4-dien-1-yl)-4a,4b,7,8,8a,9a-hexahydrocarbazol-3-yl]-9-(4-cyclohex-2-en-1-ylcyclohex-3-en-1-yl)-4a,4b,8a,9a-tetrahydrocarbazole
CID 134390361

Frequently Asked Questions

What is the IUPAC name of CID 89066380?
The IUPAC name of CID 89066380 (CID 89066380) is not available.
What is the SMILES notation for CID 89066380?
The canonical SMILES for CID 89066380 is C=C1C2CCC=CC2N(C2CCC(C3CCCC4(C5=C(C=CCC5)C5CC=CCC54)C4CC=CCC4C4(C(=C)C3)C3=CCCCC3C3=C4CCC=C3)CC2)C1CCCC.
What is the InChIKey of CID 89066380?
The InChIKey is NWUCPZZBOWEGAZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C58H77N/c1-4-5-31-55-40(3)44-20-10-17-32-56(44)59(55)43-35-33-41(34-36-43)42-19-18-37-57(49-25-11-6-21-45(49)46-22-7-12-26-50(46)57)53-29-15-16-30-54(53)58(39(2)38-42)51-27-13-8-23-47(51)48-24-9-14-28-52(48)58/h6-8,11,15-17,22-23,28,32,41-45,48-49,53-56H,2-5,9-10,12-14,18-21,24-27,29-31,33-38H2,1H3.
What are the key properties of CID 89066380?
CID 89066380 has a molecular weight of 788.26 g/mol, XLogP of 15.24, 5 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for CID 89066380 is sourced from PubChem (CID 89066380), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).