ethane;methanethiol;N-(4-naphthalen-1-ylcyclohexa-1,3-dien-1-yl)-N-phenylspiro[fluorene-9,12'-pentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene]-9'-amine

C58H47NS — CID 142294430

IUPACethane;methanethiol;N-(4-naphthalen-1-ylcyclohexa-1,3-dien-1-yl)-N-phenylspiro[fluorene-9,12'-pentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene]-9'-amine
SMILESC1=C(c2cccc3ccccc23)CCC(N(c2ccccc2)c2cc3c(c4ccccc24)-c2c(ccc4ccccc24)C32c3ccccc3-c3ccccc32)=C1.CC.CS
InChIInChI=1S/C55H37N.C2H6.CH4S/c1-2-18-39(19-3-1)56(40-32-29-38(30-33-40)42-26-14-17-36-15-4-6-20-41(36)42)52-35-51-54(47-25-9-8-24-46(47)52)53-43-21-7-5-16-37(43)31-34-50(53)55(51)48-27-12-10-22-44(48)45-23-11-13-28-49(45)55;2*1-2/h1-29,31-32,34-35H,30,33H2;1-2H3;2H,1H3
InChIKeyCZGHBCNGFADOSC-UHFFFAOYSA-N
MW790.09 g/mol
LogP15.96
Rot. Bonds4

About ethane;methanethiol;N-(4-naphthalen-1-ylcyclohexa-1,3-dien-1-yl)-N-phenylspiro[fluorene-9,12'-pentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene]-9'-amine

ethane;methanethiol;N-(4-naphthalen-1-ylcyclohexa-1,3-dien-1-yl)-N-phenylspiro[fluorene-9,12'-pentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene]-9'-amine (PubChem CID 142294430) has the molecular formula C58H47NS and a molecular weight of 790.09 g/mol. Its IUPAC name is ethane;methanethiol;N-(4-naphthalen-1-ylcyclohexa-1,3-dien-1-yl)-N-phenylspiro[fluorene-9,12'-pentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene]-9'-amine.

Molecular Properties

Compound Nameethane;methanethiol;N-(4-naphthalen-1-ylcyclohexa-1,3-dien-1-yl)-N-phenylspiro[fluorene-9,12'-pentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene]-9'-amine
PubChem CID142294430
Molecular FormulaC58H47NS
Molecular Weight790.09 g/mol
Exact Mass789.34
IUPAC Nameethane;methanethiol;N-(4-naphthalen-1-ylcyclohexa-1,3-dien-1-yl)-N-phenylspiro[fluorene-9,12'-pentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene]-9'-amine
SMILESC1=C(c2cccc3ccccc23)CCC(N(c2ccccc2)c2cc3c(c4ccccc24)-c2c(ccc4ccccc24)C32c3ccccc3-c3ccccc32)=C1.CC.CS
InChIInChI=1S/C55H37N.C2H6.CH4S/c1-2-18-39(19-3-1)56(40-32-29-38(30-33-40)42-26-14-17-36-15-4-6-20-41(36)42)52-35-51-54(47-25-9-8-24-46(47)52)53-43-21-7-5-16-37(43)31-34-50(53)55(51)48-27-12-10-22-44(48)45-23-11-13-28-49(45)55;2*1-2/h1-29,31-32,34-35H,30,33H2;1-2H3;2H,1H3
InChIKeyCZGHBCNGFADOSC-UHFFFAOYSA-N
XLogP15.96
TPSA3.24 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms60
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500790.09
LogP ≤ 515.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}

Analyze ethane;methanethiol;N-(4-naphthalen-1-ylcyclohexa-1,3-dien-1-yl)-N-phenylspiro[fluorene-9,12'-pentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene]-9'-amine with MolForge

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Related Compounds

N-phenyl-N-(4-phenylphenyl)spiro[fluorene-9,12'-pentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene]-9'-amine
CID 137494931
N-(4-fluorophenyl)-N-phenylspiro[fluorene-9,12'-pentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene]-9'-amine
CID 137494887
9-N',15-N'-bis(4-ethylphenyl)-9-N',15-N'-diphenylspiro[fluorene-9,12'-pentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene]-9',15'-diamine
CID 140962756
N-(7,7-dimethylbenzo[c]fluoren-5-yl)-12,12-dimethyl-N-phenylpentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaen-9-amine
CID 130290172
3-N',5-N-dinaphthalen-2-yl-3-N',5-N-diphenylspiro[benzo[c]fluorene-7,9'-fluorene]-3',5-diamine
CID 168775207
4-N',5-N-dinaphthalen-2-yl-4-N',5-N-diphenylspiro[benzo[c]fluorene-7,9'-fluorene]-4',5-diamine
CID 168775420
N-[4-[4-(N-(9,9-dimethylfluoren-2-yl)-4-phenylanilino)phenyl]cyclohexa-1,3-dien-1-yl]-9,9-dimethyl-N-(4-phenylphenyl)fluoren-2-amine;N-[4-[4-(N-naphthalen-1-ylanilino)phenyl]phenyl]-N-phenylnaphthalen-1-amine;7-N'-phenyl-2-N',2-N'-bis(4-phenylphenyl)-7-N'-[4-(4-phenylphenyl)phenyl]-9,9'-spirobi[fluorene]-2',7'-diamine;N-phenyl-N-[4-[4-(4-phenyl-N-(4-phenylphenyl)anilino)phenyl]phenyl]naphthalen-1-amine
CID 160633282
N-phenyl-N-(4-phenylphenyl)spiro[fluorene-9,12'-pentacyclo[11.8.0.02,11.03,8.014,19]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene]-9'-amine
CID 140962790
N-phenyl-N-(3,4,5-trimethylphenyl)spiro[fluorene-9,12'-pentacyclo[11.8.0.02,11.03,8.015,20]henicosa-1(21),2(11),3,5,7,9,13,15,17,19-decaene]-9'-amine
CID 140962814
N-(4-naphthalen-1-ylphenyl)-N-phenylspiro[benzo[g]fluorene-7,9'-fluorene]-9-amine
CID 134240776
ethane;N-[4-[4-(N-naphthalen-1-ylanilino)phenyl]cyclohexa-1,3-dien-1-yl]-N-phenylnaphthalen-1-amine
CID 145000918
5-N,5-N,9-N,9-N-tetraphenylspiro[benzo[c]fluorene-7,9'-fluorene]-5,9-diamine
CID 59755274

Frequently Asked Questions

What is the IUPAC name of ethane;methanethiol;N-(4-naphthalen-1-ylcyclohexa-1,3-dien-1-yl)-N-phenylspiro[fluorene-9,12'-pentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene]-9'-amine?
The IUPAC name of ethane;methanethiol;N-(4-naphthalen-1-ylcyclohexa-1,3-dien-1-yl)-N-phenylspiro[fluorene-9,12'-pentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene]-9'-amine (CID 142294430) is ethane;methanethiol;N-(4-naphthalen-1-ylcyclohexa-1,3-dien-1-yl)-N-phenylspiro[fluorene-9,12'-pentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene]-9'-amine.
What is the SMILES notation for ethane;methanethiol;N-(4-naphthalen-1-ylcyclohexa-1,3-dien-1-yl)-N-phenylspiro[fluorene-9,12'-pentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene]-9'-amine?
The canonical SMILES for ethane;methanethiol;N-(4-naphthalen-1-ylcyclohexa-1,3-dien-1-yl)-N-phenylspiro[fluorene-9,12'-pentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene]-9'-amine is C1=C(c2cccc3ccccc23)CCC(N(c2ccccc2)c2cc3c(c4ccccc24)-c2c(ccc4ccccc24)C32c3ccccc3-c3ccccc32)=C1.CC.CS.
What is the InChIKey of ethane;methanethiol;N-(4-naphthalen-1-ylcyclohexa-1,3-dien-1-yl)-N-phenylspiro[fluorene-9,12'-pentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene]-9'-amine?
The InChIKey is CZGHBCNGFADOSC-UHFFFAOYSA-N. The full InChI is InChI=1S/C55H37N.C2H6.CH4S/c1-2-18-39(19-3-1)56(40-32-29-38(30-33-40)42-26-14-17-36-15-4-6-20-41(36)42)52-35-51-54(47-25-9-8-24-46(47)52)53-43-21-7-5-16-37(43)31-34-50(53)55(51)48-27-12-10-22-44(48)45-23-11-13-28-49(45)55;2*1-2/h1-29,31-32,34-35H,30,33H2;1-2H3;2H,1H3.
What are the key properties of ethane;methanethiol;N-(4-naphthalen-1-ylcyclohexa-1,3-dien-1-yl)-N-phenylspiro[fluorene-9,12'-pentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene]-9'-amine?
ethane;methanethiol;N-(4-naphthalen-1-ylcyclohexa-1,3-dien-1-yl)-N-phenylspiro[fluorene-9,12'-pentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene]-9'-amine has a molecular weight of 790.09 g/mol, XLogP of 15.96, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;methanethiol;N-(4-naphthalen-1-ylcyclohexa-1,3-dien-1-yl)-N-phenylspiro[fluorene-9,12'-pentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene]-9'-amine is sourced from PubChem (CID 142294430), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).