1,2-dibutyl-1-[4-(5-phenylspiro[6-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,8,10,12,15,17,19-nonaene-21,1'-cyclooctane]-5-yl)phenyl]hydrazine

C47H52N2O — CID 145464337

IUPAC1,2-dibutyl-1-[4-(5-phenylspiro[6-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,8,10,12,15,17,19-nonaene-21,1'-cyclooctane]-5-yl)phenyl]hydrazine
SMILESCCCCNN(CCCC)c1ccc(C2(c3ccccc3)C=Cc3c4c(c5ccccc5c3O2)-c2ccccc2C42CCCCCCC2)cc1
InChIInChI=1S/C47H52N2O/c1-3-5-33-48-49(34-6-4-2)37-27-25-36(26-28-37)47(35-19-11-10-12-20-35)32-29-41-44-43(38-21-13-14-22-39(38)45(41)50-47)40-23-15-16-24-42(40)46(44)30-17-8-7-9-18-31-46/h10-16,19-29,32,48H,3-9,17-18,30-31,33-34H2,1-2H3
InChIKeyQQEGIQRKMDGEIE-UHFFFAOYSA-N
MW660.95 g/mol
LogP12.11
Rot. Bonds10

About 1,2-dibutyl-1-[4-(5-phenylspiro[6-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,8,10,12,15,17,19-nonaene-21,1'-cyclooctane]-5-yl)phenyl]hydrazine

1,2-dibutyl-1-[4-(5-phenylspiro[6-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,8,10,12,15,17,19-nonaene-21,1'-cyclooctane]-5-yl)phenyl]hydrazine (PubChem CID 145464337) has the molecular formula C47H52N2O and a molecular weight of 660.95 g/mol. Its IUPAC name is 1,2-dibutyl-1-[4-(5-phenylspiro[6-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,8,10,12,15,17,19-nonaene-21,1'-cyclooctane]-5-yl)phenyl]hydrazine.

Molecular Properties

Compound Name1,2-dibutyl-1-[4-(5-phenylspiro[6-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,8,10,12,15,17,19-nonaene-21,1'-cyclooctane]-5-yl)phenyl]hydrazine
PubChem CID145464337
Molecular FormulaC47H52N2O
Molecular Weight660.95 g/mol
Exact Mass660.41
IUPAC Name1,2-dibutyl-1-[4-(5-phenylspiro[6-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,8,10,12,15,17,19-nonaene-21,1'-cyclooctane]-5-yl)phenyl]hydrazine
SMILESCCCCNN(CCCC)c1ccc(C2(c3ccccc3)C=Cc3c4c(c5ccccc5c3O2)-c2ccccc2C42CCCCCCC2)cc1
InChIInChI=1S/C47H52N2O/c1-3-5-33-48-49(34-6-4-2)37-27-25-36(26-28-37)47(35-19-11-10-12-20-35)32-29-41-44-43(38-21-13-14-22-39(38)45(41)50-47)40-23-15-16-24-42(40)46(44)30-17-8-7-9-18-31-46/h10-16,19-29,32,48H,3-9,17-18,30-31,33-34H2,1-2H3
InChIKeyQQEGIQRKMDGEIE-UHFFFAOYSA-N
XLogP12.11
TPSA24.50 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500660.95
LogP ≤ 512.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 1,2-dibutyl-1-[4-(5-phenylspiro[6-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,8,10,12,15,17,19-nonaene-21,1'-cyclooctane]-5-yl)phenyl]hydrazine with MolForge

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Related Compounds

5-phenyl-5-(4-phenylphenyl)spiro[6-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,8,10,12,15,17,19-nonaene-21,1'-cycloheptane]
CID 177083169
1-[4-(5-phenylspiro[6-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,8,10,12,15,17,19-nonaene-21,1'-cyclooctane]-5-yl)phenyl]piperidine
CID 58184620
4,6-diphenyl-2-[4-(5-phenylspiro[6-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,8,10,12,15,17,19-nonaene-21,1'-cyclohexane]-5-yl)phenyl]pyrimidine
CID 169291025
5,5-bis(4-methylphenyl)-1',1'-diphenylspiro[6-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,8,10,12,15,17,19-nonaene-21,4'-cyclohexane]
CID 122674494
1',1',5',5'-tetramethyl-5,5-diphenylspiro[6-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,8,10,12,15,17,19-nonaene-21,3'-cyclohexane]
CID 177083226
4-(10,18-dimethoxy-5-phenylspiro[6-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,8(13),9,11,15(20),16,18-nonaene-21,15'-tetracyclo[10.2.1.05,14.08,13]pentadeca-1,3,5(14),6,8(13),9,11-heptaene]-5-yl)-N,N-dimethylaniline;N,N-dimethyl-4-(5-phenylspiro[6-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,8,10,12,15,17,19-nonaene-21,1'-cyclooctane]-5-yl)aniline
CID 161103353
18-fluoro-5-phenyl-5-(4-phenylphenyl)spiro[6-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,8,10,12,15(20),16,18-nonaene-21,1'-cyclopentane]
CID 177090961
4-[4-[5-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]spiro[6-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,8,10,12,15,17,19-nonaene-21,1'-cycloheptane]-5-yl]phenyl]morpholine
CID 169290992
5-(4-methoxyphenyl)-1',1',5',5'-tetramethyl-5-phenylspiro[6-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,8,10,12,15,17,19-nonaene-21,3'-cyclohexane]
CID 177083148
5-(9,9-dimethylfluoren-2-yl)-1',1',5',5'-tetramethyl-5-phenylspiro[6-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,8,10,12,15,17,19-nonaene-21,3'-cyclohexane]
CID 177083225
2-[4-[4-(5-phenylspiro[6-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,8,10,12,15,17,19-nonaene-21,1'-cyclopropane]-5-yl)phenyl]piperazin-1-yl]ethanol
CID 138614688
N,N-diphenyl-4-(18,21,21-trimethyl-5-phenyl-6-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,8,10,12,15(20),16,18-nonaen-5-yl)aniline
CID 170015507

Frequently Asked Questions

What is the IUPAC name of 1,2-dibutyl-1-[4-(5-phenylspiro[6-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,8,10,12,15,17,19-nonaene-21,1'-cyclooctane]-5-yl)phenyl]hydrazine?
The IUPAC name of 1,2-dibutyl-1-[4-(5-phenylspiro[6-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,8,10,12,15,17,19-nonaene-21,1'-cyclooctane]-5-yl)phenyl]hydrazine (CID 145464337) is 1,2-dibutyl-1-[4-(5-phenylspiro[6-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,8,10,12,15,17,19-nonaene-21,1'-cyclooctane]-5-yl)phenyl]hydrazine.
What is the SMILES notation for 1,2-dibutyl-1-[4-(5-phenylspiro[6-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,8,10,12,15,17,19-nonaene-21,1'-cyclooctane]-5-yl)phenyl]hydrazine?
The canonical SMILES for 1,2-dibutyl-1-[4-(5-phenylspiro[6-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,8,10,12,15,17,19-nonaene-21,1'-cyclooctane]-5-yl)phenyl]hydrazine is CCCCNN(CCCC)c1ccc(C2(c3ccccc3)C=Cc3c4c(c5ccccc5c3O2)-c2ccccc2C42CCCCCCC2)cc1.
What is the InChIKey of 1,2-dibutyl-1-[4-(5-phenylspiro[6-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,8,10,12,15,17,19-nonaene-21,1'-cyclooctane]-5-yl)phenyl]hydrazine?
The InChIKey is QQEGIQRKMDGEIE-UHFFFAOYSA-N. The full InChI is InChI=1S/C47H52N2O/c1-3-5-33-48-49(34-6-4-2)37-27-25-36(26-28-37)47(35-19-11-10-12-20-35)32-29-41-44-43(38-21-13-14-22-39(38)45(41)50-47)40-23-15-16-24-42(40)46(44)30-17-8-7-9-18-31-46/h10-16,19-29,32,48H,3-9,17-18,30-31,33-34H2,1-2H3.
What are the key properties of 1,2-dibutyl-1-[4-(5-phenylspiro[6-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,8,10,12,15,17,19-nonaene-21,1'-cyclooctane]-5-yl)phenyl]hydrazine?
1,2-dibutyl-1-[4-(5-phenylspiro[6-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,8,10,12,15,17,19-nonaene-21,1'-cyclooctane]-5-yl)phenyl]hydrazine has a molecular weight of 660.95 g/mol, XLogP of 12.11, 10 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1,2-dibutyl-1-[4-(5-phenylspiro[6-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,8,10,12,15,17,19-nonaene-21,1'-cyclooctane]-5-yl)phenyl]hydrazine is sourced from PubChem (CID 145464337), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).