18-tert-butyl-3'-(N-phenylanilino)spiro[21-thiapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1,3(11),4,6,8,12,15(20),16,18-nonaene-10,9'-fluorene]-14-one

C48H35NOS — CID 164757620

IUPAC18-tert-butyl-3'-(N-phenylanilino)spiro[21-thiapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1,3(11),4,6,8,12,15(20),16,18-nonaene-10,9'-fluorene]-14-one
SMILESCC(C)(C)c1ccc2c(=O)c3cc4c(cc3sc2c1)-c1ccccc1C41c2ccccc2-c2cc(N(c3ccccc3)c3ccccc3)ccc21
InChIInChI=1S/C48H35NOS/c1-47(2,3)30-22-24-36-44(26-30)51-45-29-38-35-19-11-13-21-41(35)48(43(38)28-39(45)46(36)50)40-20-12-10-18-34(40)37-27-33(23-25-42(37)48)49(31-14-6-4-7-15-31)32-16-8-5-9-17-32/h4-29H,1-3H3
InChIKeyWTZZICCFORNHQB-UHFFFAOYSA-N
MW673.88 g/mol
LogP12.53
Rot. Bonds3

About 18-tert-butyl-3'-(N-phenylanilino)spiro[21-thiapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1,3(11),4,6,8,12,15(20),16,18-nonaene-10,9'-fluorene]-14-one

18-tert-butyl-3'-(N-phenylanilino)spiro[21-thiapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1,3(11),4,6,8,12,15(20),16,18-nonaene-10,9'-fluorene]-14-one (PubChem CID 164757620) has the molecular formula C48H35NOS and a molecular weight of 673.88 g/mol. Its IUPAC name is 18-tert-butyl-3'-(N-phenylanilino)spiro[21-thiapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1,3(11),4,6,8,12,15(20),16,18-nonaene-10,9'-fluorene]-14-one.

Molecular Properties

Compound Name18-tert-butyl-3'-(N-phenylanilino)spiro[21-thiapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1,3(11),4,6,8,12,15(20),16,18-nonaene-10,9'-fluorene]-14-one
PubChem CID164757620
Molecular FormulaC48H35NOS
Molecular Weight673.88 g/mol
Exact Mass673.24
IUPAC Name18-tert-butyl-3'-(N-phenylanilino)spiro[21-thiapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1,3(11),4,6,8,12,15(20),16,18-nonaene-10,9'-fluorene]-14-one
SMILESCC(C)(C)c1ccc2c(=O)c3cc4c(cc3sc2c1)-c1ccccc1C41c2ccccc2-c2cc(N(c3ccccc3)c3ccccc3)ccc21
InChIInChI=1S/C48H35NOS/c1-47(2,3)30-22-24-36-44(26-30)51-45-29-38-35-19-11-13-21-41(35)48(43(38)28-39(45)46(36)50)40-20-12-10-18-34(40)37-27-33(23-25-42(37)48)49(31-14-6-4-7-15-31)32-16-8-5-9-17-32/h4-29H,1-3H3
InChIKeyWTZZICCFORNHQB-UHFFFAOYSA-N
XLogP12.53
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500673.88
LogP ≤ 512.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 18-tert-butyl-3'-(N-phenylanilino)spiro[21-thiapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1,3(11),4,6,8,12,15(20),16,18-nonaene-10,9'-fluorene]-14-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3',6'-ditert-butyl-10'-phenylspiro[14-thiapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1,3(11),4,6,8,12,15,17,19-nonaene-10,9'-acridine]-21-one
CID 164838766
4'-(N-phenylanilino)spiro[21-thiapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1,3(11),4,6,8,12,15,17,19-nonaene-10,9'-fluorene]-14-one
CID 164757699
N-phenyl-N-spiro[fluoreno[3,2-b][1]benzothiole-11,14'-tetracyclo[13.4.0.02,7.08,13]nonadeca-1(19),2,4,6,8(13),9,11,15,17-nonaene]-10'-yl-14-oxatetracyclo[13.4.0.02,7.08,13]nonadeca-1(19),2,4,6,8(13),9,11,15,17-nonaen-10-amine
CID 130463532
N-(4-tert-butylphenyl)-9,9-dimethyl-N-phenylfluoren-3-amine
CID 167340405
10,10-diphenyl-21-thiapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1,3(11),4,6,8,12,15,17,19-nonaen-14-one
CID 164838771
N,N-diphenylspiro[fluorene-9,10'-pentacyclo[11.8.0.03,11.04,9.014,19]henicosa-1,3(11),4(9),5,7,12,14,16,18,20-decaene]-6'-amine
CID 168740046
3-N-dibenzothiophen-3-yl-3-N'-(2,3,4,5,6-pentadeuteriophenyl)-3-N,3-N'-diphenyl-9,9'-spirobi[fluorene]-3,3'-diamine
CID 168791648
2,6-bis(N-phenylanilino)thioxanthen-9-one
CID 135226634
N,14-diphenyl-N-spiro[fluoreno[3,2-b][1]benzothiole-11,14'-tetracyclo[13.4.0.02,7.08,13]nonadeca-1(19),2,4,6,8(13),9,11,15,17-nonaene]-11'-yl-14-azatetracyclo[13.4.0.02,7.08,13]nonadeca-1(19),2(7),3,5,8,10,12,15,17-nonaen-4-amine
CID 130463457
N-(4-heptacyclo[11.10.1.11,8.02,7.017,24.018,23.012,25]pentacosa-2(7),3,5,8,10,12(25),13,15,17(24),18,20,22-dodecaenyl)-N-phenyldibenzothiophen-3-amine
CID 156664688
N-(5'-tert-butyl-12',12'-dimethylspiro[fluorene-9,8'-tetracyclo[7.5.0.02,7.011,13]tetradeca-1(14),2(7),3,5,9,11(13)-hexaene]-2-yl)-N-phenylspiro[fluorene-9,9'-xanthene]-2-amine
CID 118446636
2-N'-[4-[4-(N-[2,7-ditert-butyl-7'-(N-phenylanilino)-9,9'-spirobi[fluorene]-2'-yl]anilino)phenyl]phenyl]-2-N,2-N,2-N',7-N,7-N,7-N',7-N'-heptakis-phenyl-9,9'-spirobi[fluorene]-2,2',7,7'-tetramine
CID 130271595

Frequently Asked Questions

What is the IUPAC name of 18-tert-butyl-3'-(N-phenylanilino)spiro[21-thiapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1,3(11),4,6,8,12,15(20),16,18-nonaene-10,9'-fluorene]-14-one?
The IUPAC name of 18-tert-butyl-3'-(N-phenylanilino)spiro[21-thiapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1,3(11),4,6,8,12,15(20),16,18-nonaene-10,9'-fluorene]-14-one (CID 164757620) is 18-tert-butyl-3'-(N-phenylanilino)spiro[21-thiapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1,3(11),4,6,8,12,15(20),16,18-nonaene-10,9'-fluorene]-14-one.
What is the SMILES notation for 18-tert-butyl-3'-(N-phenylanilino)spiro[21-thiapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1,3(11),4,6,8,12,15(20),16,18-nonaene-10,9'-fluorene]-14-one?
The canonical SMILES for 18-tert-butyl-3'-(N-phenylanilino)spiro[21-thiapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1,3(11),4,6,8,12,15(20),16,18-nonaene-10,9'-fluorene]-14-one is CC(C)(C)c1ccc2c(=O)c3cc4c(cc3sc2c1)-c1ccccc1C41c2ccccc2-c2cc(N(c3ccccc3)c3ccccc3)ccc21.
What is the InChIKey of 18-tert-butyl-3'-(N-phenylanilino)spiro[21-thiapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1,3(11),4,6,8,12,15(20),16,18-nonaene-10,9'-fluorene]-14-one?
The InChIKey is WTZZICCFORNHQB-UHFFFAOYSA-N. The full InChI is InChI=1S/C48H35NOS/c1-47(2,3)30-22-24-36-44(26-30)51-45-29-38-35-19-11-13-21-41(35)48(43(38)28-39(45)46(36)50)40-20-12-10-18-34(40)37-27-33(23-25-42(37)48)49(31-14-6-4-7-15-31)32-16-8-5-9-17-32/h4-29H,1-3H3.
What are the key properties of 18-tert-butyl-3'-(N-phenylanilino)spiro[21-thiapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1,3(11),4,6,8,12,15(20),16,18-nonaene-10,9'-fluorene]-14-one?
18-tert-butyl-3'-(N-phenylanilino)spiro[21-thiapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1,3(11),4,6,8,12,15(20),16,18-nonaene-10,9'-fluorene]-14-one has a molecular weight of 673.88 g/mol, XLogP of 12.53, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 18-tert-butyl-3'-(N-phenylanilino)spiro[21-thiapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1,3(11),4,6,8,12,15(20),16,18-nonaene-10,9'-fluorene]-14-one is sourced from PubChem (CID 164757620), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).