4-[5-[15-[5-(4-methylphenyl)thiophen-2-yl]-5,14-dithiapentacyclo[10.6.0.03,10.04,8.013,17]octadeca-1,3(10),4(8),6,11,13(17),15-heptaen-6-yl]thiophen-2-yl]aniline

C37H25NS4 — CID 143844008

IUPAC4-[5-[15-[5-(4-methylphenyl)thiophen-2-yl]-5,14-dithiapentacyclo[10.6.0.03,10.04,8.013,17]octadeca-1,3(10),4(8),6,11,13(17),15-heptaen-6-yl]thiophen-2-yl]aniline
SMILESCc1ccc(-c2ccc(-c3cc4c(s3)-c3cc5c(cc3C4)-c3sc(-c4ccc(-c6ccc(N)cc6)s4)cc3C5)s2)cc1
InChIInChI=1S/C37H25NS4/c1-20-2-4-21(5-3-20)30-10-12-32(39-30)34-18-25-14-23-17-29-24(16-28(23)36(25)41-34)15-26-19-35(42-37(26)29)33-13-11-31(40-33)22-6-8-27(38)9-7-22/h2-13,16-19H,14-15,38H2,1H3
InChIKeyKLXWMCZOXAWJQD-UHFFFAOYSA-N
MW611.88 g/mol
LogP11.63
Rot. Bonds4

About 4-[5-[15-[5-(4-methylphenyl)thiophen-2-yl]-5,14-dithiapentacyclo[10.6.0.03,10.04,8.013,17]octadeca-1,3(10),4(8),6,11,13(17),15-heptaen-6-yl]thiophen-2-yl]aniline

4-[5-[15-[5-(4-methylphenyl)thiophen-2-yl]-5,14-dithiapentacyclo[10.6.0.03,10.04,8.013,17]octadeca-1,3(10),4(8),6,11,13(17),15-heptaen-6-yl]thiophen-2-yl]aniline (PubChem CID 143844008) has the molecular formula C37H25NS4 and a molecular weight of 611.88 g/mol. Its IUPAC name is 4-[5-[15-[5-(4-methylphenyl)thiophen-2-yl]-5,14-dithiapentacyclo[10.6.0.03,10.04,8.013,17]octadeca-1,3(10),4(8),6,11,13(17),15-heptaen-6-yl]thiophen-2-yl]aniline.

Molecular Properties

Compound Name4-[5-[15-[5-(4-methylphenyl)thiophen-2-yl]-5,14-dithiapentacyclo[10.6.0.03,10.04,8.013,17]octadeca-1,3(10),4(8),6,11,13(17),15-heptaen-6-yl]thiophen-2-yl]aniline
PubChem CID143844008
Molecular FormulaC37H25NS4
Molecular Weight611.88 g/mol
Exact Mass611.09
IUPAC Name4-[5-[15-[5-(4-methylphenyl)thiophen-2-yl]-5,14-dithiapentacyclo[10.6.0.03,10.04,8.013,17]octadeca-1,3(10),4(8),6,11,13(17),15-heptaen-6-yl]thiophen-2-yl]aniline
SMILESCc1ccc(-c2ccc(-c3cc4c(s3)-c3cc5c(cc3C4)-c3sc(-c4ccc(-c6ccc(N)cc6)s4)cc3C5)s2)cc1
InChIInChI=1S/C37H25NS4/c1-20-2-4-21(5-3-20)30-10-12-32(39-30)34-18-25-14-23-17-29-24(16-28(23)36(25)41-34)15-26-19-35(42-37(26)29)33-13-11-31(40-33)22-6-8-27(38)9-7-22/h2-13,16-19H,14-15,38H2,1H3
InChIKeyKLXWMCZOXAWJQD-UHFFFAOYSA-N
XLogP11.63
TPSA26.02 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500611.88
LogP ≤ 511.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 4-[5-[15-[5-(4-methylphenyl)thiophen-2-yl]-5,14-dithiapentacyclo[10.6.0.03,10.04,8.013,17]octadeca-1,3(10),4(8),6,11,13(17),15-heptaen-6-yl]thiophen-2-yl]aniline with MolForge

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Related Compounds

6,15-bis[5-(5-methylthiophen-2-yl)thiophen-2-yl]-5,14-dithiapentacyclo[10.6.0.03,10.04,8.013,17]octadeca-1,3(10),4(8),6,11,13(17),15-heptaene
CID 58224324
2,6,11-trimethyl-15-[5-(4-methylphenyl)thiophen-2-yl]-5,14-dithiapentacyclo[10.6.0.03,10.04,8.013,17]octadeca-1(12),2,4(8),6,10,13(17),15-heptaene
CID 58224217
7-(4-methylphenyl)-9H-fluoren-2-amine
CID 59742324
4-[3-[4-[4-(4-methylphenyl)phenyl]phenyl]phenyl]aniline
CID 131995519
1,4-bis(4-methylphenyl)benzene;2,7-dimethyl-9H-fluorene;1-methyl-4-(4-methylphenyl)benzene;1,3-xylene;1,4-xylene
CID 159931910
4-[9-(4-aminophenyl)-14,19-diphenyl-3,10,13,20-tetrathiapentacyclo[15.3.0.02,6.07,11.012,16]icosa-1(17),2(6),4,7(11),8,12(16),14,18-octaen-4-yl]aniline
CID 140932080
ethane;4-(4-methylphenyl)aniline
CID 142892908
4-methylaniline;trihydrofluoride
CID 70169513
4-methylaniline trifluoride
CID 22627679
[3-[5-[5-(4-aminophenyl)thiophen-2-yl]thiophen-2-yl]-2,5-dimethyl-6-[5-[5-(4-methylphenyl)thiophen-2-yl]thiophen-2-yl]phenyl]-methoxymethanol
CID 143844079
2-[2-[5-(3,11-dithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl)thiophen-2-yl]-7-thiophen-2-ylfluoren-9-ylidene]propanedinitrile
CID 139213214
4-(5-tert-butylthiophen-2-yl)aniline
CID 10399021

Frequently Asked Questions

What is the IUPAC name of 4-[5-[15-[5-(4-methylphenyl)thiophen-2-yl]-5,14-dithiapentacyclo[10.6.0.03,10.04,8.013,17]octadeca-1,3(10),4(8),6,11,13(17),15-heptaen-6-yl]thiophen-2-yl]aniline?
The IUPAC name of 4-[5-[15-[5-(4-methylphenyl)thiophen-2-yl]-5,14-dithiapentacyclo[10.6.0.03,10.04,8.013,17]octadeca-1,3(10),4(8),6,11,13(17),15-heptaen-6-yl]thiophen-2-yl]aniline (CID 143844008) is 4-[5-[15-[5-(4-methylphenyl)thiophen-2-yl]-5,14-dithiapentacyclo[10.6.0.03,10.04,8.013,17]octadeca-1,3(10),4(8),6,11,13(17),15-heptaen-6-yl]thiophen-2-yl]aniline.
What is the SMILES notation for 4-[5-[15-[5-(4-methylphenyl)thiophen-2-yl]-5,14-dithiapentacyclo[10.6.0.03,10.04,8.013,17]octadeca-1,3(10),4(8),6,11,13(17),15-heptaen-6-yl]thiophen-2-yl]aniline?
The canonical SMILES for 4-[5-[15-[5-(4-methylphenyl)thiophen-2-yl]-5,14-dithiapentacyclo[10.6.0.03,10.04,8.013,17]octadeca-1,3(10),4(8),6,11,13(17),15-heptaen-6-yl]thiophen-2-yl]aniline is Cc1ccc(-c2ccc(-c3cc4c(s3)-c3cc5c(cc3C4)-c3sc(-c4ccc(-c6ccc(N)cc6)s4)cc3C5)s2)cc1.
What is the InChIKey of 4-[5-[15-[5-(4-methylphenyl)thiophen-2-yl]-5,14-dithiapentacyclo[10.6.0.03,10.04,8.013,17]octadeca-1,3(10),4(8),6,11,13(17),15-heptaen-6-yl]thiophen-2-yl]aniline?
The InChIKey is KLXWMCZOXAWJQD-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H25NS4/c1-20-2-4-21(5-3-20)30-10-12-32(39-30)34-18-25-14-23-17-29-24(16-28(23)36(25)41-34)15-26-19-35(42-37(26)29)33-13-11-31(40-33)22-6-8-27(38)9-7-22/h2-13,16-19H,14-15,38H2,1H3.
What are the key properties of 4-[5-[15-[5-(4-methylphenyl)thiophen-2-yl]-5,14-dithiapentacyclo[10.6.0.03,10.04,8.013,17]octadeca-1,3(10),4(8),6,11,13(17),15-heptaen-6-yl]thiophen-2-yl]aniline?
4-[5-[15-[5-(4-methylphenyl)thiophen-2-yl]-5,14-dithiapentacyclo[10.6.0.03,10.04,8.013,17]octadeca-1,3(10),4(8),6,11,13(17),15-heptaen-6-yl]thiophen-2-yl]aniline has a molecular weight of 611.88 g/mol, XLogP of 11.63, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-[15-[5-(4-methylphenyl)thiophen-2-yl]-5,14-dithiapentacyclo[10.6.0.03,10.04,8.013,17]octadeca-1,3(10),4(8),6,11,13(17),15-heptaen-6-yl]thiophen-2-yl]aniline is sourced from PubChem (CID 143844008), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).