(Z)-N'-[4-(3,4,4a,5,9,10-hexahydro-[1]benzothiolo[3,2-c]isoquinolin-5-yl)cyclohexa-1,3-dien-1-yl]iodanuidyl-1-cyclohexa-1,5-dien-1-yl-3-[4-(3,4-dihydrocarbazol-9-yl)cyclohexa-2,4-dien-1-yl]prop-1-ene-1,3-diamine

C48H48IN4S- — CID 163943907

IUPAC(Z)-N'-[4-(3,4,4a,5,9,10-hexahydro-[1]benzothiolo[3,2-c]isoquinolin-5-yl)cyclohexa-1,3-dien-1-yl]iodanuidyl-1-cyclohexa-1,5-dien-1-yl-3-[4-(3,4-dihydrocarbazol-9-yl)cyclohexa-2,4-dien-1-yl]prop-1-ene-1,3-diamine
SMILESN/C(=C\C(N[I-]C1=CC=C(C2N=c3c4c(sc3=C3C=CCCC32)CCC=C4)CC1)C1C=CC(n2c3c(c4ccccc42)CCC=C3)=CC1)C1=CCCC=C1
InChIInChI=1S/C48H48IN4S/c50-41(31-12-2-1-3-13-31)30-42(32-24-28-35(29-25-32)53-43-19-9-6-14-36(43)37-15-7-10-20-44(37)53)52-49-34-26-22-33(23-27-34)46-38-16-4-5-17-39(38)48-47(51-46)40-18-8-11-21-45(40)54-48/h2,5-6,8-10,12-14,17-20,22,24,26,28-30,32,38,42,46,52H,1,3-4,7,11,15-16,21,23,25,27,50H2/q-1/b41-30-
InChIKeyKWXCXAONQVWDSM-CTYAKMLPSA-N
MW839.91 g/mol
LogP6.54
Rot. Bonds8

About (Z)-N'-[4-(3,4,4a,5,9,10-hexahydro-[1]benzothiolo[3,2-c]isoquinolin-5-yl)cyclohexa-1,3-dien-1-yl]iodanuidyl-1-cyclohexa-1,5-dien-1-yl-3-[4-(3,4-dihydrocarbazol-9-yl)cyclohexa-2,4-dien-1-yl]prop-1-ene-1,3-diamine

(Z)-N'-[4-(3,4,4a,5,9,10-hexahydro-[1]benzothiolo[3,2-c]isoquinolin-5-yl)cyclohexa-1,3-dien-1-yl]iodanuidyl-1-cyclohexa-1,5-dien-1-yl-3-[4-(3,4-dihydrocarbazol-9-yl)cyclohexa-2,4-dien-1-yl]prop-1-ene-1,3-diamine (PubChem CID 163943907) has the molecular formula C48H48IN4S- and a molecular weight of 839.91 g/mol. Its IUPAC name is (Z)-N'-[4-(3,4,4a,5,9,10-hexahydro-[1]benzothiolo[3,2-c]isoquinolin-5-yl)cyclohexa-1,3-dien-1-yl]iodanuidyl-1-cyclohexa-1,5-dien-1-yl-3-[4-(3,4-dihydrocarbazol-9-yl)cyclohexa-2,4-dien-1-yl]prop-1-ene-1,3-diamine.

Molecular Properties

Compound Name(Z)-N'-[4-(3,4,4a,5,9,10-hexahydro-[1]benzothiolo[3,2-c]isoquinolin-5-yl)cyclohexa-1,3-dien-1-yl]iodanuidyl-1-cyclohexa-1,5-dien-1-yl-3-[4-(3,4-dihydrocarbazol-9-yl)cyclohexa-2,4-dien-1-yl]prop-1-ene-1,3-diamine
PubChem CID163943907
Molecular FormulaC48H48IN4S-
Molecular Weight839.91 g/mol
Exact Mass839.26
IUPAC Name(Z)-N'-[4-(3,4,4a,5,9,10-hexahydro-[1]benzothiolo[3,2-c]isoquinolin-5-yl)cyclohexa-1,3-dien-1-yl]iodanuidyl-1-cyclohexa-1,5-dien-1-yl-3-[4-(3,4-dihydrocarbazol-9-yl)cyclohexa-2,4-dien-1-yl]prop-1-ene-1,3-diamine
SMILESN/C(=C\C(N[I-]C1=CC=C(C2N=c3c4c(sc3=C3C=CCCC32)CCC=C4)CC1)C1C=CC(n2c3c(c4ccccc42)CCC=C3)=CC1)C1=CCCC=C1
InChIInChI=1S/C48H48IN4S/c50-41(31-12-2-1-3-13-31)30-42(32-24-28-35(29-25-32)53-43-19-9-6-14-36(43)37-15-7-10-20-44(37)53)52-49-34-26-22-33(23-27-34)46-38-16-4-5-17-39(38)48-47(51-46)40-18-8-11-21-45(40)54-48/h2,5-6,8-10,12-14,17-20,22,24,26,28-30,32,38,42,46,52H,1,3-4,7,11,15-16,21,23,25,27,50H2/q-1/b41-30-
InChIKeyKWXCXAONQVWDSM-CTYAKMLPSA-N
XLogP6.54
TPSA55.34 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500839.91
LogP ≤ 56.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'N-halo', 'substructure': 'N/A'}

Analyze (Z)-N'-[4-(3,4,4a,5,9,10-hexahydro-[1]benzothiolo[3,2-c]isoquinolin-5-yl)cyclohexa-1,3-dien-1-yl]iodanuidyl-1-cyclohexa-1,5-dien-1-yl-3-[4-(3,4-dihydrocarbazol-9-yl)cyclohexa-2,4-dien-1-yl]prop-1-ene-1,3-diamine with MolForge

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Launch Full Analysis

Related Compounds

(6aS)-5-[4-[2-cyclohexa-1,5-dien-1-yl-4-[4-(3,4-dihydrocarbazol-9-yl)cyclohexa-2,4-dien-1-yl]-4,5-dihydropyrimidin-6-yl]cyclohexa-1,3-dien-1-yl]-6a-methyl-6b,7,8,10a-tetrahydro-6H-[1]benzothiolo[3,2-c]isoquinoline
CID 163992140
(2E,4E)-1-[4-(9-azahexacyclo[15.8.0.02,10.03,8.011,16.020,25]pentacosa-1(17),2(10),3,5,7,11,13,15,18,20,22,24-dodecaen-9-yl)cyclohexa-2,4-dien-1-yl]-5-(7,8-dihydrophenanthren-9-yl)-3-phenylpenta-2,4-dien-1-amine
CID 166702498
9-prop-1-en-2-yl-3,4-dihydrocarbazole
CID 155237406
9-(4-cyclohexa-1,5-dien-1-ylcyclohexa-1,5-dien-1-yl)carbazole
CID 145272973
2-[[[7-[9-(3-phenylphenyl)-1,2,3,4-tetrahydrocarbazol-3-yl]-3,4-dihydrocarbazol-9-yl]methylamino]methyl]-6,7-dihydro-1-benzothiophen-3-amine
CID 129022025
9,10-di(propan-2-yl)-3,4-dihydrophenanthrene
CID 155644326
4-N-(9-cyclohexa-1,5-dien-1-yl-5,6-dihydrocarbazol-3-yl)-1-N,1-N,4-N-triphenylbenzene-1,4-diamine
CID 143216545
9-[2-[2-[2-(3,4-dihydrocarbazol-9-yl)phenyl]phenyl]phenyl]carbazole
CID 130218112
2-(3,4-dihydrocarbazol-9-yl)benzene-1,3-dicarbonitrile
CID 118983962
N'-[(Z)-1-[3-(4a,9a-dihydrocarbazol-9-yl)-5-(3,4-dihydrocarbazol-9-yl)phenyl]-3-(4-cyclohexa-1,5-dien-1-yl-4-methylcyclohexa-1,5-dien-1-yl)prop-1-enyl]benzenecarboximidamide
CID 144724189
9-cyclohexa-1,3-dien-1-yl-3-[9-[4-(6,7-dihydrodibenzothiophen-4-yl)-6,7,8,8a-tetrahydroquinazolin-2-yl]-5-methyl-3,4,5,6,7,8-hexahydrocarbazol-3-yl]carbazole
CID 163548212
(1Z,3E,5R)-1,3-di(cyclohexa-1,5-dien-1-yl)-5-[5-[3-(9-phenylcarbazol-2-yl)-1,2-dihydrocarbazol-9-yl]cyclohexa-1,3-dien-1-yl]hexa-1,3-dien-1-amine
CID 144573328

Frequently Asked Questions

What is the IUPAC name of (Z)-N'-[4-(3,4,4a,5,9,10-hexahydro-[1]benzothiolo[3,2-c]isoquinolin-5-yl)cyclohexa-1,3-dien-1-yl]iodanuidyl-1-cyclohexa-1,5-dien-1-yl-3-[4-(3,4-dihydrocarbazol-9-yl)cyclohexa-2,4-dien-1-yl]prop-1-ene-1,3-diamine?
The IUPAC name of (Z)-N'-[4-(3,4,4a,5,9,10-hexahydro-[1]benzothiolo[3,2-c]isoquinolin-5-yl)cyclohexa-1,3-dien-1-yl]iodanuidyl-1-cyclohexa-1,5-dien-1-yl-3-[4-(3,4-dihydrocarbazol-9-yl)cyclohexa-2,4-dien-1-yl]prop-1-ene-1,3-diamine (CID 163943907) is (Z)-N'-[4-(3,4,4a,5,9,10-hexahydro-[1]benzothiolo[3,2-c]isoquinolin-5-yl)cyclohexa-1,3-dien-1-yl]iodanuidyl-1-cyclohexa-1,5-dien-1-yl-3-[4-(3,4-dihydrocarbazol-9-yl)cyclohexa-2,4-dien-1-yl]prop-1-ene-1,3-diamine.
What is the SMILES notation for (Z)-N'-[4-(3,4,4a,5,9,10-hexahydro-[1]benzothiolo[3,2-c]isoquinolin-5-yl)cyclohexa-1,3-dien-1-yl]iodanuidyl-1-cyclohexa-1,5-dien-1-yl-3-[4-(3,4-dihydrocarbazol-9-yl)cyclohexa-2,4-dien-1-yl]prop-1-ene-1,3-diamine?
The canonical SMILES for (Z)-N'-[4-(3,4,4a,5,9,10-hexahydro-[1]benzothiolo[3,2-c]isoquinolin-5-yl)cyclohexa-1,3-dien-1-yl]iodanuidyl-1-cyclohexa-1,5-dien-1-yl-3-[4-(3,4-dihydrocarbazol-9-yl)cyclohexa-2,4-dien-1-yl]prop-1-ene-1,3-diamine is N/C(=C\C(N[I-]C1=CC=C(C2N=c3c4c(sc3=C3C=CCCC32)CCC=C4)CC1)C1C=CC(n2c3c(c4ccccc42)CCC=C3)=CC1)C1=CCCC=C1.
What is the InChIKey of (Z)-N'-[4-(3,4,4a,5,9,10-hexahydro-[1]benzothiolo[3,2-c]isoquinolin-5-yl)cyclohexa-1,3-dien-1-yl]iodanuidyl-1-cyclohexa-1,5-dien-1-yl-3-[4-(3,4-dihydrocarbazol-9-yl)cyclohexa-2,4-dien-1-yl]prop-1-ene-1,3-diamine?
The InChIKey is KWXCXAONQVWDSM-CTYAKMLPSA-N. The full InChI is InChI=1S/C48H48IN4S/c50-41(31-12-2-1-3-13-31)30-42(32-24-28-35(29-25-32)53-43-19-9-6-14-36(43)37-15-7-10-20-44(37)53)52-49-34-26-22-33(23-27-34)46-38-16-4-5-17-39(38)48-47(51-46)40-18-8-11-21-45(40)54-48/h2,5-6,8-10,12-14,17-20,22,24,26,28-30,32,38,42,46,52H,1,3-4,7,11,15-16,21,23,25,27,50H2/q-1/b41-30-.
What are the key properties of (Z)-N'-[4-(3,4,4a,5,9,10-hexahydro-[1]benzothiolo[3,2-c]isoquinolin-5-yl)cyclohexa-1,3-dien-1-yl]iodanuidyl-1-cyclohexa-1,5-dien-1-yl-3-[4-(3,4-dihydrocarbazol-9-yl)cyclohexa-2,4-dien-1-yl]prop-1-ene-1,3-diamine?
(Z)-N'-[4-(3,4,4a,5,9,10-hexahydro-[1]benzothiolo[3,2-c]isoquinolin-5-yl)cyclohexa-1,3-dien-1-yl]iodanuidyl-1-cyclohexa-1,5-dien-1-yl-3-[4-(3,4-dihydrocarbazol-9-yl)cyclohexa-2,4-dien-1-yl]prop-1-ene-1,3-diamine has a molecular weight of 839.91 g/mol, XLogP of 6.54, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-N'-[4-(3,4,4a,5,9,10-hexahydro-[1]benzothiolo[3,2-c]isoquinolin-5-yl)cyclohexa-1,3-dien-1-yl]iodanuidyl-1-cyclohexa-1,5-dien-1-yl-3-[4-(3,4-dihydrocarbazol-9-yl)cyclohexa-2,4-dien-1-yl]prop-1-ene-1,3-diamine is sourced from PubChem (CID 163943907), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).