2'-(4-benzylphenyl)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'-thioxanthene];ethylbenzene;hydrazine

C52H43N3S — CID 145313758

IUPAC2'-(4-benzylphenyl)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'-thioxanthene];ethylbenzene;hydrazine
SMILESCCc1ccccc1.NN.c1ccc(Cc2ccc(-c3ccc4c(c3)C3(c5ccccc5S4)c4ccccc4-n4c5ccccc5c5cccc3c54)cc2)cc1
InChIInChI=1S/C44H29NS.C8H10.H4N2/c1-2-11-29(12-3-1)27-30-21-23-31(24-22-30)32-25-26-42-38(28-32)44(36-16-6-9-20-41(36)46-42)35-15-5-8-19-40(35)45-39-18-7-4-13-33(39)34-14-10-17-37(44)43(34)45;1-2-8-6-4-3-5-7-8;1-2/h1-26,28H,27H2;3-7H,2H2,1H3;1-2H2
InChIKeyWZPFMPMWLRPKHE-UHFFFAOYSA-N
MW742.00 g/mol
LogP12.27
Rot. Bonds4

About 2'-(4-benzylphenyl)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'-thioxanthene];ethylbenzene;hydrazine

2'-(4-benzylphenyl)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'-thioxanthene];ethylbenzene;hydrazine (PubChem CID 145313758) has the molecular formula C52H43N3S and a molecular weight of 742.00 g/mol. Its IUPAC name is 2'-(4-benzylphenyl)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'-thioxanthene];ethylbenzene;hydrazine.

Molecular Properties

Compound Name2'-(4-benzylphenyl)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'-thioxanthene];ethylbenzene;hydrazine
PubChem CID145313758
Molecular FormulaC52H43N3S
Molecular Weight742.00 g/mol
Exact Mass741.32
IUPAC Name2'-(4-benzylphenyl)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'-thioxanthene];ethylbenzene;hydrazine
SMILESCCc1ccccc1.NN.c1ccc(Cc2ccc(-c3ccc4c(c3)C3(c5ccccc5S4)c4ccccc4-n4c5ccccc5c5cccc3c54)cc2)cc1
InChIInChI=1S/C44H29NS.C8H10.H4N2/c1-2-11-29(12-3-1)27-30-21-23-31(24-22-30)32-25-26-42-38(28-32)44(36-16-6-9-20-41(36)46-42)35-15-5-8-19-40(35)45-39-18-7-4-13-33(39)34-14-10-17-37(44)43(34)45;1-2-8-6-4-3-5-7-8;1-2/h1-26,28H,27H2;3-7H,2H2,1H3;1-2H2
InChIKeyWZPFMPMWLRPKHE-UHFFFAOYSA-N
XLogP12.27
TPSA56.97 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500742.00
LogP ≤ 512.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze 2'-(4-benzylphenyl)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'-thioxanthene];ethylbenzene;hydrazine with MolForge

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Related Compounds

2'-(3-benzylphenyl)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'-thioxanthene]
CID 145313640
2'-phenylspiro[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'-thioxanthene]
CID 135139965
2'-(4-fluorophenyl)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'-thioxanthene]
CID 135139985
6'-(2',7'-diphenylspiro[1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2(7),3,5,8(20),9,11,14,16,18-nonaene-13,9'-thioxanthene]-5-yl)spiro[1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14,16,18-nonaene-13,13'-2-thiapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1(14),3(12),4(9),5,7,10,15,17,19,21-decaene]
CID 135143671
2'-(2,6-diphenylpyrimidin-4-yl)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'-thioxanthene]
CID 135140007
2'-(9,9-dimethylfluoren-4-yl)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'-thioxanthene]
CID 135139987
10'-[4-phenyl-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]spiro[1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14,16,18-nonaene-13,14'-21-thia-10-azapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),2,4,6,8,11,15,17,19-nonaene]
CID 134351698
10'-(4,6-diphenyl-2-pyridinyl)spiro[1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14,16,18-nonaene-13,14'-21-thia-10-azapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),2,4,6,8,11,15,17,19-nonaene]
CID 134351546
10'-[4-(2,6-diphenylpyrimidin-4-yl)phenyl]spiro[1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14,16,18-nonaene-13,14'-21-thia-10-azapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),2,4,6,8,11,15,17,19-nonaene]
CID 134351728
2'-(2,6-diphenyl-1,2-dihydropyrimidin-4-yl)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'-thioxanthene]
CID 146519592
N,N-diphenyl-4-spiro[1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14,16,18-nonaene-13,21'-14-thia-10-azapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),2,4,6,8,11,15,17,19-nonaene]-10'-ylaniline
CID 134351686
spiro[1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14,16,18-nonaene-13,21'-10-oxa-14-thiapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),2,4,6,8,11,15,17,19-nonaene]
CID 134351939

Frequently Asked Questions

What is the IUPAC name of 2'-(4-benzylphenyl)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'-thioxanthene];ethylbenzene;hydrazine?
The IUPAC name of 2'-(4-benzylphenyl)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'-thioxanthene];ethylbenzene;hydrazine (CID 145313758) is 2'-(4-benzylphenyl)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'-thioxanthene];ethylbenzene;hydrazine.
What is the SMILES notation for 2'-(4-benzylphenyl)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'-thioxanthene];ethylbenzene;hydrazine?
The canonical SMILES for 2'-(4-benzylphenyl)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'-thioxanthene];ethylbenzene;hydrazine is CCc1ccccc1.NN.c1ccc(Cc2ccc(-c3ccc4c(c3)C3(c5ccccc5S4)c4ccccc4-n4c5ccccc5c5cccc3c54)cc2)cc1.
What is the InChIKey of 2'-(4-benzylphenyl)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'-thioxanthene];ethylbenzene;hydrazine?
The InChIKey is WZPFMPMWLRPKHE-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H29NS.C8H10.H4N2/c1-2-11-29(12-3-1)27-30-21-23-31(24-22-30)32-25-26-42-38(28-32)44(36-16-6-9-20-41(36)46-42)35-15-5-8-19-40(35)45-39-18-7-4-13-33(39)34-14-10-17-37(44)43(34)45;1-2-8-6-4-3-5-7-8;1-2/h1-26,28H,27H2;3-7H,2H2,1H3;1-2H2.
What are the key properties of 2'-(4-benzylphenyl)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'-thioxanthene];ethylbenzene;hydrazine?
2'-(4-benzylphenyl)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'-thioxanthene];ethylbenzene;hydrazine has a molecular weight of 742.00 g/mol, XLogP of 12.27, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2'-(4-benzylphenyl)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'-thioxanthene];ethylbenzene;hydrazine is sourced from PubChem (CID 145313758), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).