12'-(19-thiapentacyclo[14.2.1.05,18.06,11.012,17]nonadeca-1,3,5,7,9,11,13,15,17-nonaen-7-yl)spiro[fluorene-9,7'-indeno[1,2-a]carbazole]

C49H27NS — CID 169060832

IUPAC12'-(19-thiapentacyclo[14.2.1.05,18.06,11.012,17]nonadeca-1,3,5,7,9,11,13,15,17-nonaen-7-yl)spiro[fluorene-9,7'-indeno[1,2-a]carbazole]
SMILESc1ccc2c(c1)-c1ccccc1C21c2ccccc2-c2c1ccc1c3ccccc3n(-c3cccc4c5cccc6sc7cccc(c34)c7c65)c21
InChIInChI=1S/C49H27NS/c1-5-19-36-28(12-1)29-13-2-6-20-37(29)49(36)38-21-7-3-15-34(38)45-39(49)27-26-33-30-14-4-8-22-40(30)50(48(33)45)41-23-9-16-31-32-17-10-24-42-46(32)47-35(44(31)41)18-11-25-43(47)51-42/h1-27H
InChIKeySHQWQRLVZHUINI-UHFFFAOYSA-N
MW661.83 g/mol
LogP13.24
Rot. Bonds1

About 12'-(19-thiapentacyclo[14.2.1.05,18.06,11.012,17]nonadeca-1,3,5,7,9,11,13,15,17-nonaen-7-yl)spiro[fluorene-9,7'-indeno[1,2-a]carbazole]

12'-(19-thiapentacyclo[14.2.1.05,18.06,11.012,17]nonadeca-1,3,5,7,9,11,13,15,17-nonaen-7-yl)spiro[fluorene-9,7'-indeno[1,2-a]carbazole] (PubChem CID 169060832) has the molecular formula C49H27NS and a molecular weight of 661.83 g/mol. Its IUPAC name is 12'-(19-thiapentacyclo[14.2.1.05,18.06,11.012,17]nonadeca-1,3,5,7,9,11,13,15,17-nonaen-7-yl)spiro[fluorene-9,7'-indeno[1,2-a]carbazole].

Molecular Properties

Compound Name12'-(19-thiapentacyclo[14.2.1.05,18.06,11.012,17]nonadeca-1,3,5,7,9,11,13,15,17-nonaen-7-yl)spiro[fluorene-9,7'-indeno[1,2-a]carbazole]
PubChem CID169060832
Molecular FormulaC49H27NS
Molecular Weight661.83 g/mol
Exact Mass661.19
IUPAC Name12'-(19-thiapentacyclo[14.2.1.05,18.06,11.012,17]nonadeca-1,3,5,7,9,11,13,15,17-nonaen-7-yl)spiro[fluorene-9,7'-indeno[1,2-a]carbazole]
SMILESc1ccc2c(c1)-c1ccccc1C21c2ccccc2-c2c1ccc1c3ccccc3n(-c3cccc4c5cccc6sc7cccc(c34)c7c65)c21
InChIInChI=1S/C49H27NS/c1-5-19-36-28(12-1)29-13-2-6-20-37(29)49(36)38-21-7-3-15-34(38)45-39(49)27-26-33-30-14-4-8-22-40(30)50(48(33)45)41-23-9-16-31-32-17-10-24-42-46(32)47-35(44(31)41)18-11-25-43(47)51-42/h1-27H
InChIKeySHQWQRLVZHUINI-UHFFFAOYSA-N
XLogP13.24
TPSA4.93 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500661.83
LogP ≤ 513.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 12'-(19-thiapentacyclo[14.2.1.05,18.06,11.012,17]nonadeca-1,3,5,7,9,11,13,15,17-nonaen-7-yl)spiro[fluorene-9,7'-indeno[1,2-a]carbazole] 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

[2-(2-spiro[fluorene-9,7'-indeno[1,2-a]carbazole]-12'-ylphenyl)phenyl]boronic acid
CID 123923323
12'-[1-(4,6-diphenyl-1,3,5-triazin-2-yl)dibenzothiophen-4-yl]spiro[fluorene-9,7'-indeno[1,2-a]carbazole]
CID 155160183
24-(9,9'-spirobi[fluorene]-3-yl)-32-thia-20-azaoctacyclo[18.10.1.16,9.02,7.08,13.014,19.021,26.027,31]dotriaconta-1(31),2(7),3,5,8(13),9,11,14,16,18,21(26),22,24,27,29-pentadecaene
CID 139574831
CID 134551739
CID 134551739
12'-[2-[4-phenyl-6-(4-phenylphenyl)pyrimidin-2-yl]phenyl]spiro[fluorene-9,7'-indeno[1,2-a]carbazole]
CID 169014850
ethane;spiro[1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14,16,18-nonaene-13,9'-fluorene]
CID 158101812
12'-[4-dibenzothiophen-1-yl-6-(6-phenyldibenzofuran-3-yl)-1,3,5-triazin-2-yl]spiro[fluorene-9,7'-indeno[1,2-a]carbazole]
CID 166875241
12-[2-([1]benzothiolo[3,2-a]carbazol-12-yl)phenyl]-[1]benzothiolo[3,2-a]carbazole
CID 167193517
CID 134272865
CID 134272865
12-[7-[4,6-bis(2,3,4,5,6-pentadeuteriophenyl)-1,3,5-triazin-2-yl]dibenzothiophen-1-yl]-7,7-dimethylindeno[1,2-a]carbazole
CID 165165943
12'-(4,6-diphenyl-1,3,5-triazin-2-yl)spiro[fluorene-9,7'-indeno[1,2-a]carbazole];ethane
CID 145066280
12'-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]spiro[fluorene-9,7'-indeno[1,2-a]carbazole]
CID 90247208

Frequently Asked Questions

What is the IUPAC name of 12'-(19-thiapentacyclo[14.2.1.05,18.06,11.012,17]nonadeca-1,3,5,7,9,11,13,15,17-nonaen-7-yl)spiro[fluorene-9,7'-indeno[1,2-a]carbazole]?
The IUPAC name of 12'-(19-thiapentacyclo[14.2.1.05,18.06,11.012,17]nonadeca-1,3,5,7,9,11,13,15,17-nonaen-7-yl)spiro[fluorene-9,7'-indeno[1,2-a]carbazole] (CID 169060832) is 12'-(19-thiapentacyclo[14.2.1.05,18.06,11.012,17]nonadeca-1,3,5,7,9,11,13,15,17-nonaen-7-yl)spiro[fluorene-9,7'-indeno[1,2-a]carbazole].
What is the SMILES notation for 12'-(19-thiapentacyclo[14.2.1.05,18.06,11.012,17]nonadeca-1,3,5,7,9,11,13,15,17-nonaen-7-yl)spiro[fluorene-9,7'-indeno[1,2-a]carbazole]?
The canonical SMILES for 12'-(19-thiapentacyclo[14.2.1.05,18.06,11.012,17]nonadeca-1,3,5,7,9,11,13,15,17-nonaen-7-yl)spiro[fluorene-9,7'-indeno[1,2-a]carbazole] is c1ccc2c(c1)-c1ccccc1C21c2ccccc2-c2c1ccc1c3ccccc3n(-c3cccc4c5cccc6sc7cccc(c34)c7c65)c21.
What is the InChIKey of 12'-(19-thiapentacyclo[14.2.1.05,18.06,11.012,17]nonadeca-1,3,5,7,9,11,13,15,17-nonaen-7-yl)spiro[fluorene-9,7'-indeno[1,2-a]carbazole]?
The InChIKey is SHQWQRLVZHUINI-UHFFFAOYSA-N. The full InChI is InChI=1S/C49H27NS/c1-5-19-36-28(12-1)29-13-2-6-20-37(29)49(36)38-21-7-3-15-34(38)45-39(49)27-26-33-30-14-4-8-22-40(30)50(48(33)45)41-23-9-16-31-32-17-10-24-42-46(32)47-35(44(31)41)18-11-25-43(47)51-42/h1-27H.
What are the key properties of 12'-(19-thiapentacyclo[14.2.1.05,18.06,11.012,17]nonadeca-1,3,5,7,9,11,13,15,17-nonaen-7-yl)spiro[fluorene-9,7'-indeno[1,2-a]carbazole]?
12'-(19-thiapentacyclo[14.2.1.05,18.06,11.012,17]nonadeca-1,3,5,7,9,11,13,15,17-nonaen-7-yl)spiro[fluorene-9,7'-indeno[1,2-a]carbazole] has a molecular weight of 661.83 g/mol, XLogP of 13.24, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 12'-(19-thiapentacyclo[14.2.1.05,18.06,11.012,17]nonadeca-1,3,5,7,9,11,13,15,17-nonaen-7-yl)spiro[fluorene-9,7'-indeno[1,2-a]carbazole] is sourced from PubChem (CID 169060832), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).