14-[4-[cyclobutylidene(phenyl)methyl]phenyl]-19-(2-cyclobutylphenyl)-18-methyl-9-thia-14-azapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15(20),16,18-nonaene

C46H37NS — CID 145449791

IUPAC14-[4-[cyclobutylidene(phenyl)methyl]phenyl]-19-(2-cyclobutylphenyl)-18-methyl-9-thia-14-azapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15(20),16,18-nonaene
SMILESCc1ccc2c(c1-c1ccccc1C1CCC1)c1c3c(ccc1n2-c1ccc(C(=C2CCC2)c2ccccc2)cc1)sc1ccccc13
InChIInChI=1S/C46H37NS/c1-29-21-26-38-45(42(29)36-18-6-5-17-35(36)30-13-9-14-30)46-39(27-28-41-44(46)37-19-7-8-20-40(37)48-41)47(38)34-24-22-33(23-25-34)43(32-15-10-16-32)31-11-3-2-4-12-31/h2-8,11-12,17-28,30H,9-10,13-16H2,1H3
InChIKeyWIHYFFJUUUFMEJ-UHFFFAOYSA-N
MW635.88 g/mol
LogP13.38
Rot. Bonds5

About 14-[4-[cyclobutylidene(phenyl)methyl]phenyl]-19-(2-cyclobutylphenyl)-18-methyl-9-thia-14-azapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15(20),16,18-nonaene

14-[4-[cyclobutylidene(phenyl)methyl]phenyl]-19-(2-cyclobutylphenyl)-18-methyl-9-thia-14-azapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15(20),16,18-nonaene (PubChem CID 145449791) has the molecular formula C46H37NS and a molecular weight of 635.88 g/mol. Its IUPAC name is 14-[4-[cyclobutylidene(phenyl)methyl]phenyl]-19-(2-cyclobutylphenyl)-18-methyl-9-thia-14-azapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15(20),16,18-nonaene.

Molecular Properties

Compound Name14-[4-[cyclobutylidene(phenyl)methyl]phenyl]-19-(2-cyclobutylphenyl)-18-methyl-9-thia-14-azapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15(20),16,18-nonaene
PubChem CID145449791
Molecular FormulaC46H37NS
Molecular Weight635.88 g/mol
Exact Mass635.26
IUPAC Name14-[4-[cyclobutylidene(phenyl)methyl]phenyl]-19-(2-cyclobutylphenyl)-18-methyl-9-thia-14-azapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15(20),16,18-nonaene
SMILESCc1ccc2c(c1-c1ccccc1C1CCC1)c1c3c(ccc1n2-c1ccc(C(=C2CCC2)c2ccccc2)cc1)sc1ccccc13
InChIInChI=1S/C46H37NS/c1-29-21-26-38-45(42(29)36-18-6-5-17-35(36)30-13-9-14-30)46-39(27-28-41-44(46)37-19-7-8-20-40(37)48-41)47(38)34-24-22-33(23-25-34)43(32-15-10-16-32)31-11-3-2-4-12-31/h2-8,11-12,17-28,30H,9-10,13-16H2,1H3
InChIKeyWIHYFFJUUUFMEJ-UHFFFAOYSA-N
XLogP13.38
TPSA4.93 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500635.88
LogP ≤ 513.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze 14-[4-[cyclobutylidene(phenyl)methyl]phenyl]-19-(2-cyclobutylphenyl)-18-methyl-9-thia-14-azapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15(20),16,18-nonaene with MolForge

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Related Compounds

30-[4-[cyclobutylidene(phenyl)methyl]phenyl]-21-phenyl-21,30-diazaoctacyclo[14.14.0.02,13.03,8.09,12.017,29.020,28.022,27]triaconta-1(16),2(13),3,5,7,14,17(29),18,20(28),22,24,26-dodecaene
CID 145449923
14-phenyl-18-(14-phenyl-9-thia-14-azapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15(20),16,18-nonaen-18-yl)-9-thia-14-azapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15(20),16,18-nonaene
CID 122593675
14-[4-[4-[4-(9-thia-14-azapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaen-14-yl)phenyl]phenyl]phenyl]-9-thia-14-azapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaene
CID 167193395
14-(4-phenylphenyl)-18-[4-[4-[14-(4-phenylphenyl)-9-thia-14-azapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15(20),16,18-nonaen-18-yl]naphthalen-1-yl]naphthalen-1-yl]-9-thia-14-azapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15(20),16,18-nonaene
CID 122593702
14-[4-[4-[3-(3-phenylphenyl)carbazol-9-yl]phenyl]phenyl]-9-thia-14-azapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaene
CID 167193582
14-phenyl-18-(4-phenylphenyl)-9-thia-14-azapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15(20),16,18-nonaene
CID 122593601
15-[4-[cyclobutylidene(phenyl)methyl]phenyl]-24,24-dimethyl-6-phenyl-6,15-diazaheptacyclo[14.11.0.02,14.05,13.07,12.017,25.018,23]heptacosa-1(16),2(14),3,5(13),7,9,11,17(25),18,20,22,26-dodecaene;prop-1-ene
CID 145449777
14-[4-(4,6-diphenyl-1,3,5-triazinan-2-yl)phenyl]-9-thia-14-azapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaene
CID 129200115
9-[4-[(4E,6Z)-6-[4-(2-cyclobutylphenyl)-3-methylphenyl]nona-4,6-dien-4-yl]phenyl]carbazole;prop-1-en-2-ylbenzene
CID 144649896
1-(4-methylnaphthalen-1-yl)dibenzothiophene
CID 156896766
14-[4-(9,9-dimethylfluoren-1-yl)phenyl]-9-thia-14-azapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaene
CID 118503122
14,22-diphenyl-9-thia-14,22-diazahexacyclo[11.10.0.02,10.03,8.015,23.016,21]tricosa-1(13),2(10),3,5,7,11,15(23),16,18,20-decaene
CID 118203573

Frequently Asked Questions

What is the IUPAC name of 14-[4-[cyclobutylidene(phenyl)methyl]phenyl]-19-(2-cyclobutylphenyl)-18-methyl-9-thia-14-azapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15(20),16,18-nonaene?
The IUPAC name of 14-[4-[cyclobutylidene(phenyl)methyl]phenyl]-19-(2-cyclobutylphenyl)-18-methyl-9-thia-14-azapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15(20),16,18-nonaene (CID 145449791) is 14-[4-[cyclobutylidene(phenyl)methyl]phenyl]-19-(2-cyclobutylphenyl)-18-methyl-9-thia-14-azapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15(20),16,18-nonaene.
What is the SMILES notation for 14-[4-[cyclobutylidene(phenyl)methyl]phenyl]-19-(2-cyclobutylphenyl)-18-methyl-9-thia-14-azapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15(20),16,18-nonaene?
The canonical SMILES for 14-[4-[cyclobutylidene(phenyl)methyl]phenyl]-19-(2-cyclobutylphenyl)-18-methyl-9-thia-14-azapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15(20),16,18-nonaene is Cc1ccc2c(c1-c1ccccc1C1CCC1)c1c3c(ccc1n2-c1ccc(C(=C2CCC2)c2ccccc2)cc1)sc1ccccc13.
What is the InChIKey of 14-[4-[cyclobutylidene(phenyl)methyl]phenyl]-19-(2-cyclobutylphenyl)-18-methyl-9-thia-14-azapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15(20),16,18-nonaene?
The InChIKey is WIHYFFJUUUFMEJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H37NS/c1-29-21-26-38-45(42(29)36-18-6-5-17-35(36)30-13-9-14-30)46-39(27-28-41-44(46)37-19-7-8-20-40(37)48-41)47(38)34-24-22-33(23-25-34)43(32-15-10-16-32)31-11-3-2-4-12-31/h2-8,11-12,17-28,30H,9-10,13-16H2,1H3.
What are the key properties of 14-[4-[cyclobutylidene(phenyl)methyl]phenyl]-19-(2-cyclobutylphenyl)-18-methyl-9-thia-14-azapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15(20),16,18-nonaene?
14-[4-[cyclobutylidene(phenyl)methyl]phenyl]-19-(2-cyclobutylphenyl)-18-methyl-9-thia-14-azapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15(20),16,18-nonaene has a molecular weight of 635.88 g/mol, XLogP of 13.38, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 14-[4-[cyclobutylidene(phenyl)methyl]phenyl]-19-(2-cyclobutylphenyl)-18-methyl-9-thia-14-azapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15(20),16,18-nonaene is sourced from PubChem (CID 145449791), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).