ethane;3-(3-methyl-1H-inden-2-yl)-1,2-didehydrodibenzothiophene;21-(3-methylphenyl)spiro[20-azapentacyclo[11.8.0.03,11.04,9.014,19]henicosa-1,3(11),4,8,12,14,16,18,20-nonaen-6-yne-10,9'-3,4-dihydrofluorene]

C63H45NS — CID 145073757

IUPACethane;3-(3-methyl-1H-inden-2-yl)-1,2-didehydrodibenzothiophene;21-(3-methylphenyl)spiro[20-azapentacyclo[11.8.0.03,11.04,9.014,19]henicosa-1,3(11),4,8,12,14,16,18,20-nonaen-6-yne-10,9'-3,4-dihydrofluorene]
SMILESCC.CC1=C(c2c#cc3c(c2)sc2ccccc23)Cc2ccccc21.Cc1cccc(-c2nc3ccccc3c3cc4c(cc23)-c2cc#ccc2C42C3=C(CCC=C3)c3ccccc32)c1
InChIInChI=1S/C39H25N.C22H14S.C2H6/c1-24-11-10-12-25(21-24)38-32-22-31-28-15-4-8-19-35(28)39(36(31)23-30(32)29-16-5-9-20-37(29)40-38)33-17-6-2-13-26(33)27-14-3-7-18-34(27)39;1-14-17-7-3-2-6-15(17)12-20(14)16-10-11-19-18-8-4-5-9-21(18)23-22(19)13-16;1-2/h2,5-7,9-13,15-23H,3,14H2,1H3;2-9,13H,12H2,1H3;1-2H3
InChIKeyZPHHRSCTRIAAKB-UHFFFAOYSA-N
MW848.13 g/mol
LogP16.56
Rot. Bonds2

About ethane;3-(3-methyl-1H-inden-2-yl)-1,2-didehydrodibenzothiophene;21-(3-methylphenyl)spiro[20-azapentacyclo[11.8.0.03,11.04,9.014,19]henicosa-1,3(11),4,8,12,14,16,18,20-nonaen-6-yne-10,9'-3,4-dihydrofluorene]

ethane;3-(3-methyl-1H-inden-2-yl)-1,2-didehydrodibenzothiophene;21-(3-methylphenyl)spiro[20-azapentacyclo[11.8.0.03,11.04,9.014,19]henicosa-1,3(11),4,8,12,14,16,18,20-nonaen-6-yne-10,9'-3,4-dihydrofluorene] (PubChem CID 145073757) has the molecular formula C63H45NS and a molecular weight of 848.13 g/mol. Its IUPAC name is ethane;3-(3-methyl-1H-inden-2-yl)-1,2-didehydrodibenzothiophene;21-(3-methylphenyl)spiro[20-azapentacyclo[11.8.0.03,11.04,9.014,19]henicosa-1,3(11),4,8,12,14,16,18,20-nonaen-6-yne-10,9'-3,4-dihydrofluorene].

Molecular Properties

Compound Nameethane;3-(3-methyl-1H-inden-2-yl)-1,2-didehydrodibenzothiophene;21-(3-methylphenyl)spiro[20-azapentacyclo[11.8.0.03,11.04,9.014,19]henicosa-1,3(11),4,8,12,14,16,18,20-nonaen-6-yne-10,9'-3,4-dihydrofluorene]
PubChem CID145073757
Molecular FormulaC63H45NS
Molecular Weight848.13 g/mol
Exact Mass847.33
IUPAC Nameethane;3-(3-methyl-1H-inden-2-yl)-1,2-didehydrodibenzothiophene;21-(3-methylphenyl)spiro[20-azapentacyclo[11.8.0.03,11.04,9.014,19]henicosa-1,3(11),4,8,12,14,16,18,20-nonaen-6-yne-10,9'-3,4-dihydrofluorene]
SMILESCC.CC1=C(c2c#cc3c(c2)sc2ccccc23)Cc2ccccc21.Cc1cccc(-c2nc3ccccc3c3cc4c(cc23)-c2cc#ccc2C42C3=C(CCC=C3)c3ccccc32)c1
InChIInChI=1S/C39H25N.C22H14S.C2H6/c1-24-11-10-12-25(21-24)38-32-22-31-28-15-4-8-19-35(28)39(36(31)23-30(32)29-16-5-9-20-37(29)40-38)33-17-6-2-13-26(33)27-14-3-7-18-34(27)39;1-14-17-7-3-2-6-15(17)12-20(14)16-10-11-19-18-8-4-5-9-21(18)23-22(19)13-16;1-2/h2,5-7,9-13,15-23H,3,14H2,1H3;2-9,13H,12H2,1H3;1-2H3
InChIKeyZPHHRSCTRIAAKB-UHFFFAOYSA-N
XLogP16.56
TPSA12.89 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms65
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500848.13
LogP ≤ 516.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze ethane;3-(3-methyl-1H-inden-2-yl)-1,2-didehydrodibenzothiophene;21-(3-methylphenyl)spiro[20-azapentacyclo[11.8.0.03,11.04,9.014,19]henicosa-1,3(11),4,8,12,14,16,18,20-nonaen-6-yne-10,9'-3,4-dihydrofluorene] with MolForge

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Related Compounds

N-spiro[5,6-dihydrofluorene-9,9'-fluorene]-4-yl-1,2-didehydrodibenzothiophen-3-amine
CID 170112448
21-phenylspiro[20-azapentacyclo[11.8.0.03,11.04,9.014,19]henicosa-1,3(11),4,6,8,12,14,16,18,20-decaene-10,10'-9H-anthracene]
CID 164989189
4-phenyl-2-[3-[3-(9-phenyl-3,4-dihydrofluoren-9-yl)phenyl]phenyl]-[1]benzothiolo[3,2-h]quinazoline
CID 145186656
21-(3-dibenzofuran-4-ylphenyl)spiro[20-azapentacyclo[11.8.0.03,11.04,9.014,19]henicosa-1,3(11),4,6,8,12,14,16,18,20-decaene-10,9'-fluorene]
CID 130394137
14-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]spiro[15-azapentacyclo[11.8.0.03,11.04,9.016,21]henicosa-1,3(11),4,6,8,12,14,16,18,20-decaene-10,9'-thioxanthene]
CID 146615923
14-[3-(3-pyridin-4-ylphenyl)phenyl]spiro[15-azapentacyclo[11.8.0.03,11.04,9.016,21]henicosa-1,3(11),4,6,8,12,14,16,18,20-decaene-10,9'-fluorene]
CID 130394319
21-[4-(4-dibenzothiophen-4-yl-6-phenyl-1,3,5-triazin-2-yl)phenyl]spiro[20-azapentacyclo[11.8.0.03,11.04,9.014,19]henicosa-1,3(11),4,6,8,12,14,16,18,20-decaene-10,9'-xanthene]
CID 164737353
16-(4-dibenzothiophen-4-yl-6-phenyl-1,3,5-triazin-2-yl)-21-phenylspiro[20-azapentacyclo[11.8.0.03,11.04,9.014,19]henicosa-1,3(11),4,6,8,12,14(19),15,17,20-decaene-10,9'-thioxanthene]
CID 164737373
21-[3-[4-(1-phenylbenzimidazol-2-yl)phenyl]phenyl]spiro[20-azapentacyclo[11.8.0.03,11.04,9.014,19]henicosa-1,3(11),4,6,8,12,14,16,18,20-decaene-10,9'-thioxanthene]
CID 146615546
9,9-dimethyl-10-naphthalen-1-yl-2-spiro[5,6-dihydrofluorene-9,9'-fluorene]-2-ylacridine
CID 90087290
3'-methylspiro[3,4-dihydrobenzo[b]fluorene-11,11'-benzo[a]fluorene]
CID 163841303
10,10-diphenyl-21-[3-[3-(2-phenylbenzimidazol-1-yl)phenyl]phenyl]-20-azapentacyclo[11.8.0.03,11.04,9.014,19]henicosa-1,3(11),4,6,8,12,14,16,18,20-decaene
CID 129123975

Frequently Asked Questions

What is the IUPAC name of ethane;3-(3-methyl-1H-inden-2-yl)-1,2-didehydrodibenzothiophene;21-(3-methylphenyl)spiro[20-azapentacyclo[11.8.0.03,11.04,9.014,19]henicosa-1,3(11),4,8,12,14,16,18,20-nonaen-6-yne-10,9'-3,4-dihydrofluorene]?
The IUPAC name of ethane;3-(3-methyl-1H-inden-2-yl)-1,2-didehydrodibenzothiophene;21-(3-methylphenyl)spiro[20-azapentacyclo[11.8.0.03,11.04,9.014,19]henicosa-1,3(11),4,8,12,14,16,18,20-nonaen-6-yne-10,9'-3,4-dihydrofluorene] (CID 145073757) is ethane;3-(3-methyl-1H-inden-2-yl)-1,2-didehydrodibenzothiophene;21-(3-methylphenyl)spiro[20-azapentacyclo[11.8.0.03,11.04,9.014,19]henicosa-1,3(11),4,8,12,14,16,18,20-nonaen-6-yne-10,9'-3,4-dihydrofluorene].
What is the SMILES notation for ethane;3-(3-methyl-1H-inden-2-yl)-1,2-didehydrodibenzothiophene;21-(3-methylphenyl)spiro[20-azapentacyclo[11.8.0.03,11.04,9.014,19]henicosa-1,3(11),4,8,12,14,16,18,20-nonaen-6-yne-10,9'-3,4-dihydrofluorene]?
The canonical SMILES for ethane;3-(3-methyl-1H-inden-2-yl)-1,2-didehydrodibenzothiophene;21-(3-methylphenyl)spiro[20-azapentacyclo[11.8.0.03,11.04,9.014,19]henicosa-1,3(11),4,8,12,14,16,18,20-nonaen-6-yne-10,9'-3,4-dihydrofluorene] is CC.CC1=C(c2c#cc3c(c2)sc2ccccc23)Cc2ccccc21.Cc1cccc(-c2nc3ccccc3c3cc4c(cc23)-c2cc#ccc2C42C3=C(CCC=C3)c3ccccc32)c1.
What is the InChIKey of ethane;3-(3-methyl-1H-inden-2-yl)-1,2-didehydrodibenzothiophene;21-(3-methylphenyl)spiro[20-azapentacyclo[11.8.0.03,11.04,9.014,19]henicosa-1,3(11),4,8,12,14,16,18,20-nonaen-6-yne-10,9'-3,4-dihydrofluorene]?
The InChIKey is ZPHHRSCTRIAAKB-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H25N.C22H14S.C2H6/c1-24-11-10-12-25(21-24)38-32-22-31-28-15-4-8-19-35(28)39(36(31)23-30(32)29-16-5-9-20-37(29)40-38)33-17-6-2-13-26(33)27-14-3-7-18-34(27)39;1-14-17-7-3-2-6-15(17)12-20(14)16-10-11-19-18-8-4-5-9-21(18)23-22(19)13-16;1-2/h2,5-7,9-13,15-23H,3,14H2,1H3;2-9,13H,12H2,1H3;1-2H3.
What are the key properties of ethane;3-(3-methyl-1H-inden-2-yl)-1,2-didehydrodibenzothiophene;21-(3-methylphenyl)spiro[20-azapentacyclo[11.8.0.03,11.04,9.014,19]henicosa-1,3(11),4,8,12,14,16,18,20-nonaen-6-yne-10,9'-3,4-dihydrofluorene]?
ethane;3-(3-methyl-1H-inden-2-yl)-1,2-didehydrodibenzothiophene;21-(3-methylphenyl)spiro[20-azapentacyclo[11.8.0.03,11.04,9.014,19]henicosa-1,3(11),4,8,12,14,16,18,20-nonaen-6-yne-10,9'-3,4-dihydrofluorene] has a molecular weight of 848.13 g/mol, XLogP of 16.56, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;3-(3-methyl-1H-inden-2-yl)-1,2-didehydrodibenzothiophene;21-(3-methylphenyl)spiro[20-azapentacyclo[11.8.0.03,11.04,9.014,19]henicosa-1,3(11),4,8,12,14,16,18,20-nonaen-6-yne-10,9'-3,4-dihydrofluorene] is sourced from PubChem (CID 145073757), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).