(2Z,4Z)-2-(10,11-dihydro-[1]benzothiolo[3,2-c]carbazol-5-yl)-1-iodo-1-(8-methyl-4a,9b-dihydrodibenzofuran-2-yl)hexa-2,4-dien-3-amine

C37H31IN2OS — CID 139565948

IUPAC(2Z,4Z)-2-(10,11-dihydro-[1]benzothiolo[3,2-c]carbazol-5-yl)-1-iodo-1-(8-methyl-4a,9b-dihydrodibenzofuran-2-yl)hexa-2,4-dien-3-amine
SMILESC/C=C\C(N)=C(/C(I)C1=CC2c3cc(C)ccc3OC2C=C1)n1c2ccccc2c2c3sc4c(c3ccc21)C=CCC4
InChIInChI=1S/C37H31IN2OS/c1-3-8-28(39)36(35(38)22-14-18-32-27(20-22)26-19-21(2)13-17-31(26)41-32)40-29-11-6-4-10-25(29)34-30(40)16-15-24-23-9-5-7-12-33(23)42-37(24)34/h3-6,8-11,13-20,27,32,35H,7,12,39H2,1-2H3/b8-3-,36-28-
InChIKeyHCBBWYFVIWGMOI-HSNZDOTISA-N
MW678.64 g/mol
LogP9.83
Rot. Bonds4

About (2Z,4Z)-2-(10,11-dihydro-[1]benzothiolo[3,2-c]carbazol-5-yl)-1-iodo-1-(8-methyl-4a,9b-dihydrodibenzofuran-2-yl)hexa-2,4-dien-3-amine

(2Z,4Z)-2-(10,11-dihydro-[1]benzothiolo[3,2-c]carbazol-5-yl)-1-iodo-1-(8-methyl-4a,9b-dihydrodibenzofuran-2-yl)hexa-2,4-dien-3-amine (PubChem CID 139565948) has the molecular formula C37H31IN2OS and a molecular weight of 678.64 g/mol. Its IUPAC name is (2Z,4Z)-2-(10,11-dihydro-[1]benzothiolo[3,2-c]carbazol-5-yl)-1-iodo-1-(8-methyl-4a,9b-dihydrodibenzofuran-2-yl)hexa-2,4-dien-3-amine.

Molecular Properties

Compound Name(2Z,4Z)-2-(10,11-dihydro-[1]benzothiolo[3,2-c]carbazol-5-yl)-1-iodo-1-(8-methyl-4a,9b-dihydrodibenzofuran-2-yl)hexa-2,4-dien-3-amine
PubChem CID139565948
Molecular FormulaC37H31IN2OS
Molecular Weight678.64 g/mol
Exact Mass678.12
IUPAC Name(2Z,4Z)-2-(10,11-dihydro-[1]benzothiolo[3,2-c]carbazol-5-yl)-1-iodo-1-(8-methyl-4a,9b-dihydrodibenzofuran-2-yl)hexa-2,4-dien-3-amine
SMILESC/C=C\C(N)=C(/C(I)C1=CC2c3cc(C)ccc3OC2C=C1)n1c2ccccc2c2c3sc4c(c3ccc21)C=CCC4
InChIInChI=1S/C37H31IN2OS/c1-3-8-28(39)36(35(38)22-14-18-32-27(20-22)26-19-21(2)13-17-31(26)41-32)40-29-11-6-4-10-25(29)34-30(40)16-15-24-23-9-5-7-12-33(23)42-37(24)34/h3-6,8-11,13-20,27,32,35H,7,12,39H2,1-2H3/b8-3-,36-28-
InChIKeyHCBBWYFVIWGMOI-HSNZDOTISA-N
XLogP9.83
TPSA40.18 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500678.64
LogP ≤ 59.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

Analyze (2Z,4Z)-2-(10,11-dihydro-[1]benzothiolo[3,2-c]carbazol-5-yl)-1-iodo-1-(8-methyl-4a,9b-dihydrodibenzofuran-2-yl)hexa-2,4-dien-3-amine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-methyl-9-(8-methyl-4a,9b-dihydrodibenzofuran-2-yl)carbazole
CID 138722958
5-phenyl-10,11-dihydro-[1]benzothiolo[3,2-c]carbazole
CID 123696000
5-(4-phenylphenyl)-10,11-dihydro-[1]benzothiolo[3,2-c]carbazole
CID 144884862
3-[4-(10,11-dihydro-[1]benzothiolo[3,2-c]carbazol-5-yl)phenyl]-N,N-diphenylaniline
CID 163478286
3-(4a,9b-dihydrodibenzofuran-2-yl)-6-methyl-9-phenylcarbazole
CID 118927953
24-(4-methylphenyl)-3-phenyl-3,24-diazahexacyclo[15.7.0.02,10.04,9.011,16.018,23]tetracosa-1(17),2(10),4,6,8,11(16),12,18,20,22-decaene
CID 145080123
9-(5a,9a-dihydrodibenzofuran-2-yl)-3-[9-(5a,9a-dihydrodibenzofuran-2-yl)carbazol-4-yl]carbazole
CID 163746165
5-[4-(4-methylphenyl)phenyl]-10,11-dihydro-[1]benzofuro[3,2-c]carbazole
CID 144907071
6-methyl-1,2-dihydrotriphenylene
CID 123255484
5-(4a,9b-dihydrodibenzofuran-2-yl)-2-carbazol-9-yl-7,10-diphenylindolo[2,3-b]carbazole
CID 71234625
5-carbazol-9-yl-4-(4,6-dihydro-3H-cyclohepta[b][1]benzothiol-9-yl)-3-methylcyclohexa-1,5-dien-1-amine
CID 170382400
7-(6,7-dihydrodibenzothiophen-2-yl)-9,14-diphenyl-9,14-diazapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3(8),4,6,11,15,17,19-nonaene
CID 163755377

Frequently Asked Questions

What is the IUPAC name of (2Z,4Z)-2-(10,11-dihydro-[1]benzothiolo[3,2-c]carbazol-5-yl)-1-iodo-1-(8-methyl-4a,9b-dihydrodibenzofuran-2-yl)hexa-2,4-dien-3-amine?
The IUPAC name of (2Z,4Z)-2-(10,11-dihydro-[1]benzothiolo[3,2-c]carbazol-5-yl)-1-iodo-1-(8-methyl-4a,9b-dihydrodibenzofuran-2-yl)hexa-2,4-dien-3-amine (CID 139565948) is (2Z,4Z)-2-(10,11-dihydro-[1]benzothiolo[3,2-c]carbazol-5-yl)-1-iodo-1-(8-methyl-4a,9b-dihydrodibenzofuran-2-yl)hexa-2,4-dien-3-amine.
What is the SMILES notation for (2Z,4Z)-2-(10,11-dihydro-[1]benzothiolo[3,2-c]carbazol-5-yl)-1-iodo-1-(8-methyl-4a,9b-dihydrodibenzofuran-2-yl)hexa-2,4-dien-3-amine?
The canonical SMILES for (2Z,4Z)-2-(10,11-dihydro-[1]benzothiolo[3,2-c]carbazol-5-yl)-1-iodo-1-(8-methyl-4a,9b-dihydrodibenzofuran-2-yl)hexa-2,4-dien-3-amine is C/C=C\C(N)=C(/C(I)C1=CC2c3cc(C)ccc3OC2C=C1)n1c2ccccc2c2c3sc4c(c3ccc21)C=CCC4.
What is the InChIKey of (2Z,4Z)-2-(10,11-dihydro-[1]benzothiolo[3,2-c]carbazol-5-yl)-1-iodo-1-(8-methyl-4a,9b-dihydrodibenzofuran-2-yl)hexa-2,4-dien-3-amine?
The InChIKey is HCBBWYFVIWGMOI-HSNZDOTISA-N. The full InChI is InChI=1S/C37H31IN2OS/c1-3-8-28(39)36(35(38)22-14-18-32-27(20-22)26-19-21(2)13-17-31(26)41-32)40-29-11-6-4-10-25(29)34-30(40)16-15-24-23-9-5-7-12-33(23)42-37(24)34/h3-6,8-11,13-20,27,32,35H,7,12,39H2,1-2H3/b8-3-,36-28-.
What are the key properties of (2Z,4Z)-2-(10,11-dihydro-[1]benzothiolo[3,2-c]carbazol-5-yl)-1-iodo-1-(8-methyl-4a,9b-dihydrodibenzofuran-2-yl)hexa-2,4-dien-3-amine?
(2Z,4Z)-2-(10,11-dihydro-[1]benzothiolo[3,2-c]carbazol-5-yl)-1-iodo-1-(8-methyl-4a,9b-dihydrodibenzofuran-2-yl)hexa-2,4-dien-3-amine has a molecular weight of 678.64 g/mol, XLogP of 9.83, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2Z,4Z)-2-(10,11-dihydro-[1]benzothiolo[3,2-c]carbazol-5-yl)-1-iodo-1-(8-methyl-4a,9b-dihydrodibenzofuran-2-yl)hexa-2,4-dien-3-amine is sourced from PubChem (CID 139565948), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).