12-[4-(5a,9a-dihydrodibenzothiophen-2-yl)-2-[(E)-2-[2-[(Z)-prop-1-enyl]-1-benzothiophen-3-yl]ethenyl]-1,2-dihydro-1,3,5-triazin-6-yl]-5-[6-(1,9b-dihydrodibenzothiophen-2-yl)-4-dibenzothiophen-2-yl-1,2-dihydro-1,3,5-triazin-2-yl]indolo[3,2-c]carbazole

C73H50N8S4 — CID 89094989

IUPAC12-[4-(5a,9a-dihydrodibenzothiophen-2-yl)-2-[(E)-2-[2-[(Z)-prop-1-enyl]-1-benzothiophen-3-yl]ethenyl]-1,2-dihydro-1,3,5-triazin-6-yl]-5-[6-(1,9b-dihydrodibenzothiophen-2-yl)-4-dibenzothiophen-2-yl-1,2-dihydro-1,3,5-triazin-2-yl]indolo[3,2-c]carbazole
SMILESC/C=C\c1sc2ccccc2c1/C=C/C1N=C(c2ccc3c(c2)C2C=CC=CC2S3)N=C(n2c3ccccc3c3ccc4c(c5ccccc5n4C4N=C(c5ccc6sc7ccccc7c6c5)N=C(C5=CC=C6Sc7ccccc7C6C5)N4)c32)N1
InChIInChI=1S/C73H50N8S4/c1-2-15-58-49(45-17-5-11-24-59(45)82-58)32-37-66-74-69(41-28-34-63-52(38-41)46-18-6-12-25-60(46)83-63)77-72(75-66)81-55-22-9-3-16-44(55)50-31-33-57-67(68(50)81)51-21-4-10-23-56(51)80(57)73-78-70(42-29-35-64-53(39-42)47-19-7-13-26-61(47)84-64)76-71(79-73)43-30-36-65-54(40-43)48-20-8-14-27-62(48)85-65/h2-39,46,54,60,66,73H,40H2,1H3,(H,74,75,77)(H,76,78,79)/b15-2-,37-32+
InChIKeyHIKJSNCXEWZYDU-MJFOGMEHSA-N
MW1167.53 g/mol
LogP18.50
Rot. Bonds7

About 12-[4-(5a,9a-dihydrodibenzothiophen-2-yl)-2-[(E)-2-[2-[(Z)-prop-1-enyl]-1-benzothiophen-3-yl]ethenyl]-1,2-dihydro-1,3,5-triazin-6-yl]-5-[6-(1,9b-dihydrodibenzothiophen-2-yl)-4-dibenzothiophen-2-yl-1,2-dihydro-1,3,5-triazin-2-yl]indolo[3,2-c]carbazole

12-[4-(5a,9a-dihydrodibenzothiophen-2-yl)-2-[(E)-2-[2-[(Z)-prop-1-enyl]-1-benzothiophen-3-yl]ethenyl]-1,2-dihydro-1,3,5-triazin-6-yl]-5-[6-(1,9b-dihydrodibenzothiophen-2-yl)-4-dibenzothiophen-2-yl-1,2-dihydro-1,3,5-triazin-2-yl]indolo[3,2-c]carbazole (PubChem CID 89094989) has the molecular formula C73H50N8S4 and a molecular weight of 1167.53 g/mol. Its IUPAC name is 12-[4-(5a,9a-dihydrodibenzothiophen-2-yl)-2-[(E)-2-[2-[(Z)-prop-1-enyl]-1-benzothiophen-3-yl]ethenyl]-1,2-dihydro-1,3,5-triazin-6-yl]-5-[6-(1,9b-dihydrodibenzothiophen-2-yl)-4-dibenzothiophen-2-yl-1,2-dihydro-1,3,5-triazin-2-yl]indolo[3,2-c]carbazole.

Molecular Properties

Compound Name12-[4-(5a,9a-dihydrodibenzothiophen-2-yl)-2-[(E)-2-[2-[(Z)-prop-1-enyl]-1-benzothiophen-3-yl]ethenyl]-1,2-dihydro-1,3,5-triazin-6-yl]-5-[6-(1,9b-dihydrodibenzothiophen-2-yl)-4-dibenzothiophen-2-yl-1,2-dihydro-1,3,5-triazin-2-yl]indolo[3,2-c]carbazole
PubChem CID89094989
Molecular FormulaC73H50N8S4
Molecular Weight1167.53 g/mol
Exact Mass1166.30
IUPAC Name12-[4-(5a,9a-dihydrodibenzothiophen-2-yl)-2-[(E)-2-[2-[(Z)-prop-1-enyl]-1-benzothiophen-3-yl]ethenyl]-1,2-dihydro-1,3,5-triazin-6-yl]-5-[6-(1,9b-dihydrodibenzothiophen-2-yl)-4-dibenzothiophen-2-yl-1,2-dihydro-1,3,5-triazin-2-yl]indolo[3,2-c]carbazole
SMILESC/C=C\c1sc2ccccc2c1/C=C/C1N=C(c2ccc3c(c2)C2C=CC=CC2S3)N=C(n2c3ccccc3c3ccc4c(c5ccccc5n4C4N=C(c5ccc6sc7ccccc7c6c5)N=C(C5=CC=C6Sc7ccccc7C6C5)N4)c32)N1
InChIInChI=1S/C73H50N8S4/c1-2-15-58-49(45-17-5-11-24-59(45)82-58)32-37-66-74-69(41-28-34-63-52(38-41)46-18-6-12-25-60(46)83-63)77-72(75-66)81-55-22-9-3-16-44(55)50-31-33-57-67(68(50)81)51-21-4-10-23-56(51)80(57)73-78-70(42-29-35-64-53(39-42)47-19-7-13-26-61(47)84-64)76-71(79-73)43-30-36-65-54(40-43)48-20-8-14-27-62(48)85-65/h2-39,46,54,60,66,73H,40H2,1H3,(H,74,75,77)(H,76,78,79)/b15-2-,37-32+
InChIKeyHIKJSNCXEWZYDU-MJFOGMEHSA-N
XLogP18.50
TPSA83.36 Ų
H-Bond Donors2
H-Bond Acceptors12
Rotatable Bonds7
Heavy Atoms85
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001167.53
LogP ≤ 518.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1012

Analyze 12-[4-(5a,9a-dihydrodibenzothiophen-2-yl)-2-[(E)-2-[2-[(Z)-prop-1-enyl]-1-benzothiophen-3-yl]ethenyl]-1,2-dihydro-1,3,5-triazin-6-yl]-5-[6-(1,9b-dihydrodibenzothiophen-2-yl)-4-dibenzothiophen-2-yl-1,2-dihydro-1,3,5-triazin-2-yl]indolo[3,2-c]carbazole with MolForge

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Frequently Asked Questions

What is the IUPAC name of 12-[4-(5a,9a-dihydrodibenzothiophen-2-yl)-2-[(E)-2-[2-[(Z)-prop-1-enyl]-1-benzothiophen-3-yl]ethenyl]-1,2-dihydro-1,3,5-triazin-6-yl]-5-[6-(1,9b-dihydrodibenzothiophen-2-yl)-4-dibenzothiophen-2-yl-1,2-dihydro-1,3,5-triazin-2-yl]indolo[3,2-c]carbazole?
The IUPAC name of 12-[4-(5a,9a-dihydrodibenzothiophen-2-yl)-2-[(E)-2-[2-[(Z)-prop-1-enyl]-1-benzothiophen-3-yl]ethenyl]-1,2-dihydro-1,3,5-triazin-6-yl]-5-[6-(1,9b-dihydrodibenzothiophen-2-yl)-4-dibenzothiophen-2-yl-1,2-dihydro-1,3,5-triazin-2-yl]indolo[3,2-c]carbazole (CID 89094989) is 12-[4-(5a,9a-dihydrodibenzothiophen-2-yl)-2-[(E)-2-[2-[(Z)-prop-1-enyl]-1-benzothiophen-3-yl]ethenyl]-1,2-dihydro-1,3,5-triazin-6-yl]-5-[6-(1,9b-dihydrodibenzothiophen-2-yl)-4-dibenzothiophen-2-yl-1,2-dihydro-1,3,5-triazin-2-yl]indolo[3,2-c]carbazole.
What is the SMILES notation for 12-[4-(5a,9a-dihydrodibenzothiophen-2-yl)-2-[(E)-2-[2-[(Z)-prop-1-enyl]-1-benzothiophen-3-yl]ethenyl]-1,2-dihydro-1,3,5-triazin-6-yl]-5-[6-(1,9b-dihydrodibenzothiophen-2-yl)-4-dibenzothiophen-2-yl-1,2-dihydro-1,3,5-triazin-2-yl]indolo[3,2-c]carbazole?
The canonical SMILES for 12-[4-(5a,9a-dihydrodibenzothiophen-2-yl)-2-[(E)-2-[2-[(Z)-prop-1-enyl]-1-benzothiophen-3-yl]ethenyl]-1,2-dihydro-1,3,5-triazin-6-yl]-5-[6-(1,9b-dihydrodibenzothiophen-2-yl)-4-dibenzothiophen-2-yl-1,2-dihydro-1,3,5-triazin-2-yl]indolo[3,2-c]carbazole is C/C=C\c1sc2ccccc2c1/C=C/C1N=C(c2ccc3c(c2)C2C=CC=CC2S3)N=C(n2c3ccccc3c3ccc4c(c5ccccc5n4C4N=C(c5ccc6sc7ccccc7c6c5)N=C(C5=CC=C6Sc7ccccc7C6C5)N4)c32)N1.
What is the InChIKey of 12-[4-(5a,9a-dihydrodibenzothiophen-2-yl)-2-[(E)-2-[2-[(Z)-prop-1-enyl]-1-benzothiophen-3-yl]ethenyl]-1,2-dihydro-1,3,5-triazin-6-yl]-5-[6-(1,9b-dihydrodibenzothiophen-2-yl)-4-dibenzothiophen-2-yl-1,2-dihydro-1,3,5-triazin-2-yl]indolo[3,2-c]carbazole?
The InChIKey is HIKJSNCXEWZYDU-MJFOGMEHSA-N. The full InChI is InChI=1S/C73H50N8S4/c1-2-15-58-49(45-17-5-11-24-59(45)82-58)32-37-66-74-69(41-28-34-63-52(38-41)46-18-6-12-25-60(46)83-63)77-72(75-66)81-55-22-9-3-16-44(55)50-31-33-57-67(68(50)81)51-21-4-10-23-56(51)80(57)73-78-70(42-29-35-64-53(39-42)47-19-7-13-26-61(47)84-64)76-71(79-73)43-30-36-65-54(40-43)48-20-8-14-27-62(48)85-65/h2-39,46,54,60,66,73H,40H2,1H3,(H,74,75,77)(H,76,78,79)/b15-2-,37-32+.
What are the key properties of 12-[4-(5a,9a-dihydrodibenzothiophen-2-yl)-2-[(E)-2-[2-[(Z)-prop-1-enyl]-1-benzothiophen-3-yl]ethenyl]-1,2-dihydro-1,3,5-triazin-6-yl]-5-[6-(1,9b-dihydrodibenzothiophen-2-yl)-4-dibenzothiophen-2-yl-1,2-dihydro-1,3,5-triazin-2-yl]indolo[3,2-c]carbazole?
12-[4-(5a,9a-dihydrodibenzothiophen-2-yl)-2-[(E)-2-[2-[(Z)-prop-1-enyl]-1-benzothiophen-3-yl]ethenyl]-1,2-dihydro-1,3,5-triazin-6-yl]-5-[6-(1,9b-dihydrodibenzothiophen-2-yl)-4-dibenzothiophen-2-yl-1,2-dihydro-1,3,5-triazin-2-yl]indolo[3,2-c]carbazole has a molecular weight of 1167.53 g/mol, XLogP of 18.50, 7 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 12-[4-(5a,9a-dihydrodibenzothiophen-2-yl)-2-[(E)-2-[2-[(Z)-prop-1-enyl]-1-benzothiophen-3-yl]ethenyl]-1,2-dihydro-1,3,5-triazin-6-yl]-5-[6-(1,9b-dihydrodibenzothiophen-2-yl)-4-dibenzothiophen-2-yl-1,2-dihydro-1,3,5-triazin-2-yl]indolo[3,2-c]carbazole is sourced from PubChem (CID 89094989), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).