CID 145291896

C45H28S — CID 145291896

IUPAC—
SMILESCc1ccc2c(c1)C1(c3ccccc3C3(c4ccccc4-c4ccccc43)c3ccccc31)c1ccc3sc4ccccc4c3c1-2
InChIInChI=1S/C45H28S/c1-27-22-23-30-39(26-27)45(38-24-25-41-43(42(30)38)31-14-4-11-21-40(31)46-41)36-19-9-7-17-34(36)44(35-18-8-10-20-37(35)45)32-15-5-2-12-28(32)29-13-3-6-16-33(29)44/h2-26H,1H3
InChIKeySEMREGRKHRLERP-UHFFFAOYSA-N
MW600.79 g/mol
LogP11.40
Rot. Bonds

About CID 145291896

CID 145291896 (PubChem CID 145291896) has the molecular formula C45H28S and a molecular weight of 600.79 g/mol.

Molecular Properties

Compound NameCID 145291896
PubChem CID145291896
Molecular FormulaC45H28S
Molecular Weight600.79 g/mol
Exact Mass600.19
IUPAC Name—
SMILESCc1ccc2c(c1)C1(c3ccccc3C3(c4ccccc4-c4ccccc43)c3ccccc31)c1ccc3sc4ccccc4c3c1-2
InChIInChI=1S/C45H28S/c1-27-22-23-30-39(26-27)45(38-24-25-41-43(42(30)38)31-14-4-11-21-40(31)46-41)36-19-9-7-17-34(36)44(35-18-8-10-20-37(35)45)32-15-5-2-12-28(32)29-13-3-6-16-33(29)44/h2-26H,1H3
InChIKeySEMREGRKHRLERP-UHFFFAOYSA-N
XLogP11.40
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500600.79
LogP ≤ 511.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Related Compounds

2',7'-diethylspiro[9-thiapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaene-14,9'-fluorene]
CID 122504097
CID 134272865
CID 134272865
N,N-diphenylspiro[9-thiapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaene-14,14'-tetracyclo[13.4.0.02,7.08,13]nonadeca-1(19),2,4,6,8(13),9,11,15,17-nonaene]-10'-amine
CID 130463355
2-(2,3,4,5,6-pentadeuteriophenyl)-4-spiro[9-thiapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaene-14,14'-tetracyclo[13.4.0.02,7.08,13]nonadeca-1(19),2,4,6,8(13),9,11,15,17-nonaene]-11'-yl-6-(2,3,4,6-tetradeuterio-5-methylphenyl)-1,3,5-triazine
CID 158931606
2,2',7'-trimethyl-9,9'-spirobi[fluorene]
CID 20807057
5'-bromo-14'-methylspiro[9-thiapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaene-14,2'-tricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaene];5'-bromospiro[fluoreno[3,2-b][1]benzothiole-11,2'-tricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,9,11,13-heptaene];6'-bromospiro[fluoreno[3,2-b][1]benzothiole-11,2'-tricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,9,11,13-heptaene];5'-bromospiro[pentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaene-9,2'-tricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,9,11,13-heptaene];6'-bromospiro[pentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaene-9,2'-tricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,9,11,13-heptaene]
CID 159204847
2-methyl-9,9'-spirobi[fluorene];bis(4'-methyl-9,9'-spirobi[fluorene])
CID 158761183
5-chloro-9-methylspiro[benzo[c]fluorene-7,9'-fluorene]
CID 134240897
2',9,9-trimethylspiro[anthracene-10,9'-fluorene]
CID 142504500
2,6-dimethyl-9,9'-spirobi[fluorene];3,3'-dimethyl-9,9'-spirobi[fluorene];ethane
CID 159071810
5-(10-spiro[9-oxapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3(8),4,6,11,15,17,19-nonaene-14,9'-fluorene]-5-ylanthracen-9-yl)-9-oxa-14-thiapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3(8),4,6,11,15,17,19-nonaene
CID 153314405
CID 58607554
CID 58607554

Frequently Asked Questions

What is the IUPAC name of CID 145291896?
The IUPAC name of CID 145291896 (CID 145291896) is not available.
What is the SMILES notation for CID 145291896?
The canonical SMILES for CID 145291896 is Cc1ccc2c(c1)C1(c3ccccc3C3(c4ccccc4-c4ccccc43)c3ccccc31)c1ccc3sc4ccccc4c3c1-2.
What is the InChIKey of CID 145291896?
The InChIKey is SEMREGRKHRLERP-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H28S/c1-27-22-23-30-39(26-27)45(38-24-25-41-43(42(30)38)31-14-4-11-21-40(31)46-41)36-19-9-7-17-34(36)44(35-18-8-10-20-37(35)45)32-15-5-2-12-28(32)29-13-3-6-16-33(29)44/h2-26H,1H3.
What are the key properties of CID 145291896?
CID 145291896 has a molecular weight of 600.79 g/mol, XLogP of 11.40, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for CID 145291896 is sourced from PubChem (CID 145291896), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).