N-dibenzothiophen-1-yl-9-[(3Z)-hexa-3,5-dienyl]-N-[(2Z,4Z)-6-methylidene-1-benzoxocin-7-yl]-7-phenylcarbazol-3-amine

C48H36N2OS — CID 166957212

IUPACN-dibenzothiophen-1-yl-9-[(3Z)-hexa-3,5-dienyl]-N-[(2Z,4Z)-6-methylidene-1-benzoxocin-7-yl]-7-phenylcarbazol-3-amine
SMILESC=C/C=C\CCn1c2ccc(N(c3cccc4c3C(=C)/C=C\C=C/O4)c3cccc4sc5ccccc5c34)cc2c2ccc(-c3ccccc3)cc21
InChIInChI=1S/C48H36N2OS/c1-3-4-5-12-29-49-40-28-26-36(32-39(40)37-27-25-35(31-43(37)49)34-17-7-6-8-18-34)50(41-20-14-22-44-47(41)33(2)16-11-13-30-51-44)42-21-15-24-46-48(42)38-19-9-10-23-45(38)52-46/h3-11,13-28,30-32H,1-2,12,29H2/b5-4-,16-11-,30-13-
InChIKeyBWNUDRZSSCFGTL-NLEYIEIOSA-N
MW688.90 g/mol
LogP13.91
Rot. Bonds8

About N-dibenzothiophen-1-yl-9-[(3Z)-hexa-3,5-dienyl]-N-[(2Z,4Z)-6-methylidene-1-benzoxocin-7-yl]-7-phenylcarbazol-3-amine

N-dibenzothiophen-1-yl-9-[(3Z)-hexa-3,5-dienyl]-N-[(2Z,4Z)-6-methylidene-1-benzoxocin-7-yl]-7-phenylcarbazol-3-amine (PubChem CID 166957212) has the molecular formula C48H36N2OS and a molecular weight of 688.90 g/mol. Its IUPAC name is N-dibenzothiophen-1-yl-9-[(3Z)-hexa-3,5-dienyl]-N-[(2Z,4Z)-6-methylidene-1-benzoxocin-7-yl]-7-phenylcarbazol-3-amine.

Molecular Properties

Compound NameN-dibenzothiophen-1-yl-9-[(3Z)-hexa-3,5-dienyl]-N-[(2Z,4Z)-6-methylidene-1-benzoxocin-7-yl]-7-phenylcarbazol-3-amine
PubChem CID166957212
Molecular FormulaC48H36N2OS
Molecular Weight688.90 g/mol
Exact Mass688.25
IUPAC NameN-dibenzothiophen-1-yl-9-[(3Z)-hexa-3,5-dienyl]-N-[(2Z,4Z)-6-methylidene-1-benzoxocin-7-yl]-7-phenylcarbazol-3-amine
SMILESC=C/C=C\CCn1c2ccc(N(c3cccc4c3C(=C)/C=C\C=C/O4)c3cccc4sc5ccccc5c34)cc2c2ccc(-c3ccccc3)cc21
InChIInChI=1S/C48H36N2OS/c1-3-4-5-12-29-49-40-28-26-36(32-39(40)37-27-25-35(31-43(37)49)34-17-7-6-8-18-34)50(41-20-14-22-44-47(41)33(2)16-11-13-30-51-44)42-21-15-24-46-48(42)38-19-9-10-23-45(38)52-46/h3-11,13-28,30-32H,1-2,12,29H2/b5-4-,16-11-,30-13-
InChIKeyBWNUDRZSSCFGTL-NLEYIEIOSA-N
XLogP13.91
TPSA17.40 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500688.90
LogP ≤ 513.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-dibenzothiophen-1-yl-9-[(3Z)-hexa-3,5-dienyl]-N-[(2Z,4Z)-6-methylidene-1-benzoxocin-7-yl]-7-phenylcarbazol-3-amine?
The IUPAC name of N-dibenzothiophen-1-yl-9-[(3Z)-hexa-3,5-dienyl]-N-[(2Z,4Z)-6-methylidene-1-benzoxocin-7-yl]-7-phenylcarbazol-3-amine (CID 166957212) is N-dibenzothiophen-1-yl-9-[(3Z)-hexa-3,5-dienyl]-N-[(2Z,4Z)-6-methylidene-1-benzoxocin-7-yl]-7-phenylcarbazol-3-amine.
What is the SMILES notation for N-dibenzothiophen-1-yl-9-[(3Z)-hexa-3,5-dienyl]-N-[(2Z,4Z)-6-methylidene-1-benzoxocin-7-yl]-7-phenylcarbazol-3-amine?
The canonical SMILES for N-dibenzothiophen-1-yl-9-[(3Z)-hexa-3,5-dienyl]-N-[(2Z,4Z)-6-methylidene-1-benzoxocin-7-yl]-7-phenylcarbazol-3-amine is C=C/C=C\CCn1c2ccc(N(c3cccc4c3C(=C)/C=C\C=C/O4)c3cccc4sc5ccccc5c34)cc2c2ccc(-c3ccccc3)cc21.
What is the InChIKey of N-dibenzothiophen-1-yl-9-[(3Z)-hexa-3,5-dienyl]-N-[(2Z,4Z)-6-methylidene-1-benzoxocin-7-yl]-7-phenylcarbazol-3-amine?
The InChIKey is BWNUDRZSSCFGTL-NLEYIEIOSA-N. The full InChI is InChI=1S/C48H36N2OS/c1-3-4-5-12-29-49-40-28-26-36(32-39(40)37-27-25-35(31-43(37)49)34-17-7-6-8-18-34)50(41-20-14-22-44-47(41)33(2)16-11-13-30-51-44)42-21-15-24-46-48(42)38-19-9-10-23-45(38)52-46/h3-11,13-28,30-32H,1-2,12,29H2/b5-4-,16-11-,30-13-.
What are the key properties of N-dibenzothiophen-1-yl-9-[(3Z)-hexa-3,5-dienyl]-N-[(2Z,4Z)-6-methylidene-1-benzoxocin-7-yl]-7-phenylcarbazol-3-amine?
N-dibenzothiophen-1-yl-9-[(3Z)-hexa-3,5-dienyl]-N-[(2Z,4Z)-6-methylidene-1-benzoxocin-7-yl]-7-phenylcarbazol-3-amine has a molecular weight of 688.90 g/mol, XLogP of 13.91, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-dibenzothiophen-1-yl-9-[(3Z)-hexa-3,5-dienyl]-N-[(2Z,4Z)-6-methylidene-1-benzoxocin-7-yl]-7-phenylcarbazol-3-amine is sourced from PubChem (CID 166957212), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).