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

C46H39NOS — CID 164838766

IUPAC3',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
SMILESCC(C)(C)c1ccc2c(c1)N(c1ccccc1)c1cc(C(C)(C)C)ccc1C21c2ccccc2-c2cc3c(=O)c4ccccc4sc3cc21
InChIInChI=1S/C46H39NOS/c1-44(2,3)28-20-22-36-39(24-28)47(30-14-8-7-9-15-30)40-25-29(45(4,5)6)21-23-37(40)46(36)35-18-12-10-16-31(35)33-26-34-42(27-38(33)46)49-41-19-13-11-17-32(41)43(34)48/h7-27H,1-6H3
InChIKeyKSBFLAFAHJZGMG-UHFFFAOYSA-N
MW653.89 g/mol
LogP12.16
Rot. Bonds1

About 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

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 (PubChem CID 164838766) has the molecular formula C46H39NOS and a molecular weight of 653.89 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name3',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
PubChem CID164838766
Molecular FormulaC46H39NOS
Molecular Weight653.89 g/mol
Exact Mass653.28
IUPAC Name3',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
SMILESCC(C)(C)c1ccc2c(c1)N(c1ccccc1)c1cc(C(C)(C)C)ccc1C21c2ccccc2-c2cc3c(=O)c4ccccc4sc3cc21
InChIInChI=1S/C46H39NOS/c1-44(2,3)28-20-22-36-39(24-28)47(30-14-8-7-9-15-30)40-25-29(45(4,5)6)21-23-37(40)46(36)35-18-12-10-16-31(35)33-26-34-42(27-38(33)46)49-41-19-13-11-17-32(41)43(34)48/h7-27H,1-6H3
InChIKeyKSBFLAFAHJZGMG-UHFFFAOYSA-N
XLogP12.16
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500653.89
LogP ≤ 512.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 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 with MolForge

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Related Compounds

3-spiro[acridine-9,9'-fluorene]-10-ylthioxanthen-9-one
CID 121337058
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
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
3'-carbazol-9-ylspiro[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 164757627
2-tert-butylthioxanthen-9-one
CID 15593710
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-(9,9-dimethylfluoren-2-yl)-14-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]-11'-yl-14-azatetracyclo[13.4.0.02,7.08,13]nonadeca-1(19),2,4,6,8(13),9,11,15,17-nonaen-10-amine
CID 130463477
N-dibenzothiophen-2-yl-N,10-diphenylspiro[acridine-9,9'-fluorene]-2'-amine
CID 134309219
3-[5-(9-oxothioxanthen-3-yl)-7,7,14,14-tetraphenylquinolino[2,3-b]acridin-12-yl]thioxanthen-9-one
CID 130396356
3,6-ditert-butyl-9,9'-spirobi[fluorene]
CID 156624536
3,6-di(carbazol-9-yl)-10-phenylspiro[acridine-9,9'-fluorene]
CID 122367921
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

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC(C)(C)c1ccc2c(c1)N(c1ccccc1)c1cc(C(C)(C)C)ccc1C21c2ccccc2-c2cc3c(=O)c4ccccc4sc3cc21.
What is the InChIKey of 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?
The InChIKey is KSBFLAFAHJZGMG-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H39NOS/c1-44(2,3)28-20-22-36-39(24-28)47(30-14-8-7-9-15-30)40-25-29(45(4,5)6)21-23-37(40)46(36)35-18-12-10-16-31(35)33-26-34-42(27-38(33)46)49-41-19-13-11-17-32(41)43(34)48/h7-27H,1-6H3.
What are the key properties of 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?
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 has a molecular weight of 653.89 g/mol, XLogP of 12.16, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 164838766), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).