(6Z)-6-[3-[3-(10,15-dithia-23-azahexacyclo[11.10.0.03,11.04,9.014,22.016,21]tricosa-1(13),2,4,6,8,11,14(22),16,18,20-decaen-23-yl)phenyl]-1H-pyridin-2-ylidene]cyclohexa-2,4-dien-1-imine;11-(4-pyrido[1,2-b]indazol-10-ylphenyl)-[1]benzofuro[3,2-b]carbazole

C72H44N6OS2 — CID 144803485

IUPAC(6Z)-6-[3-[3-(10,15-dithia-23-azahexacyclo[11.10.0.03,11.04,9.014,22.016,21]tricosa-1(13),2,4,6,8,11,14(22),16,18,20-decaen-23-yl)phenyl]-1H-pyridin-2-ylidene]cyclohexa-2,4-dien-1-imine;11-(4-pyrido[1,2-b]indazol-10-ylphenyl)-[1]benzofuro[3,2-b]carbazole
SMILES[H]/N=C1\C=CC=C\C1=C1\NC=CC=C1c1cccc(-n2c3cc4c(cc3c3sc5ccccc5c32)sc2ccccc24)c1.c1ccc2c(c1)nn1cccc(-c3ccc(-n4c5ccccc5c5cc6oc7ccccc7c6cc54)cc3)c21
InChIInChI=1S/C37H23N3S2.C35H21N3O/c38-30-15-4-1-12-26(30)35-24(14-8-18-39-35)22-9-7-10-23(19-22)40-31-20-28-25-11-2-5-16-32(25)41-34(28)21-29(31)37-36(40)27-13-3-6-17-33(27)42-37;1-4-12-30-27(10-1)35-24(11-7-19-37(35)36-30)22-15-17-23(18-16-22)38-31-13-5-2-8-25(31)28-21-34-29(20-32(28)38)26-9-3-6-14-33(26)39-34/h1-21,38-39H;1-21H/b35-26-,38-30+;
InChIKeyITLBISZYJXPUIS-PYDJDQRXSA-N
MW1073.32 g/mol
LogP19.42
Rot. Bonds4

About (6Z)-6-[3-[3-(10,15-dithia-23-azahexacyclo[11.10.0.03,11.04,9.014,22.016,21]tricosa-1(13),2,4,6,8,11,14(22),16,18,20-decaen-23-yl)phenyl]-1H-pyridin-2-ylidene]cyclohexa-2,4-dien-1-imine;11-(4-pyrido[1,2-b]indazol-10-ylphenyl)-[1]benzofuro[3,2-b]carbazole

(6Z)-6-[3-[3-(10,15-dithia-23-azahexacyclo[11.10.0.03,11.04,9.014,22.016,21]tricosa-1(13),2,4,6,8,11,14(22),16,18,20-decaen-23-yl)phenyl]-1H-pyridin-2-ylidene]cyclohexa-2,4-dien-1-imine;11-(4-pyrido[1,2-b]indazol-10-ylphenyl)-[1]benzofuro[3,2-b]carbazole (PubChem CID 144803485) has the molecular formula C72H44N6OS2 and a molecular weight of 1073.32 g/mol. Its IUPAC name is (6Z)-6-[3-[3-(10,15-dithia-23-azahexacyclo[11.10.0.03,11.04,9.014,22.016,21]tricosa-1(13),2,4,6,8,11,14(22),16,18,20-decaen-23-yl)phenyl]-1H-pyridin-2-ylidene]cyclohexa-2,4-dien-1-imine;11-(4-pyrido[1,2-b]indazol-10-ylphenyl)-[1]benzofuro[3,2-b]carbazole.

Molecular Properties

Compound Name(6Z)-6-[3-[3-(10,15-dithia-23-azahexacyclo[11.10.0.03,11.04,9.014,22.016,21]tricosa-1(13),2,4,6,8,11,14(22),16,18,20-decaen-23-yl)phenyl]-1H-pyridin-2-ylidene]cyclohexa-2,4-dien-1-imine;11-(4-pyrido[1,2-b]indazol-10-ylphenyl)-[1]benzofuro[3,2-b]carbazole
PubChem CID144803485
Molecular FormulaC72H44N6OS2
Molecular Weight1073.32 g/mol
Exact Mass1072.30
IUPAC Name(6Z)-6-[3-[3-(10,15-dithia-23-azahexacyclo[11.10.0.03,11.04,9.014,22.016,21]tricosa-1(13),2,4,6,8,11,14(22),16,18,20-decaen-23-yl)phenyl]-1H-pyridin-2-ylidene]cyclohexa-2,4-dien-1-imine;11-(4-pyrido[1,2-b]indazol-10-ylphenyl)-[1]benzofuro[3,2-b]carbazole
SMILES[H]/N=C1\C=CC=C\C1=C1\NC=CC=C1c1cccc(-n2c3cc4c(cc3c3sc5ccccc5c32)sc2ccccc24)c1.c1ccc2c(c1)nn1cccc(-c3ccc(-n4c5ccccc5c5cc6oc7ccccc7c6cc54)cc3)c21
InChIInChI=1S/C37H23N3S2.C35H21N3O/c38-30-15-4-1-12-26(30)35-24(14-8-18-39-35)22-9-7-10-23(19-22)40-31-20-28-25-11-2-5-16-32(25)41-34(28)21-29(31)37-36(40)27-13-3-6-17-33(27)42-37;1-4-12-30-27(10-1)35-24(11-7-19-37(35)36-30)22-15-17-23(18-16-22)38-31-13-5-2-8-25(31)28-21-34-29(20-32(28)38)26-9-3-6-14-33(26)39-34/h1-21,38-39H;1-21H/b35-26-,38-30+;
InChIKeyITLBISZYJXPUIS-PYDJDQRXSA-N
XLogP19.42
TPSA76.18 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms81
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001073.32
LogP ≤ 519.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

Analyze (6Z)-6-[3-[3-(10,15-dithia-23-azahexacyclo[11.10.0.03,11.04,9.014,22.016,21]tricosa-1(13),2,4,6,8,11,14(22),16,18,20-decaen-23-yl)phenyl]-1H-pyridin-2-ylidene]cyclohexa-2,4-dien-1-imine;11-(4-pyrido[1,2-b]indazol-10-ylphenyl)-[1]benzofuro[3,2-b]carbazole with MolForge

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Related Compounds

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7-(8-Carbazol-9-yldibenzofuran-2-yl)-7'-[8-[3-(2-methoxybutoxy)carbazol-9-yl]dibenzofuran-2-yl]spiro[6,17lambda4-dithia-1,16-diazapentacyclo[12.2.1.04,16.05,9.010,15]heptadeca-5(9),7,10(15),11,13-pentaene-17,17'-6,17lambda4-dithia-16-aza-1-azoniapentacyclo[12.2.1.04,16.05,9.010,15]heptadeca-1,3,5(9),7,10(15),11,13-heptaene]
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CID 89850213
8-[3-[9-([1]Benzothiolo[3,2-c]pyridin-8-yl)carbazol-3-yl]carbazol-9-yl]-[1]benzofuro[3,2-c]pyridine
CID 89850215
8-[3-(9-Dibenzofuran-2-ylcarbazol-3-yl)carbazol-9-yl]-[1]benzothiolo[3,2-b]pyridine
CID 89850222
8-[3-[3-[9-([1]Benzothiolo[3,2-c]pyridin-8-yl)carbazol-3-yl]phenyl]carbazol-9-yl]-[1]benzofuro[3,2-c]pyridine
CID 89850225

Frequently Asked Questions

What is the IUPAC name of (6Z)-6-[3-[3-(10,15-dithia-23-azahexacyclo[11.10.0.03,11.04,9.014,22.016,21]tricosa-1(13),2,4,6,8,11,14(22),16,18,20-decaen-23-yl)phenyl]-1H-pyridin-2-ylidene]cyclohexa-2,4-dien-1-imine;11-(4-pyrido[1,2-b]indazol-10-ylphenyl)-[1]benzofuro[3,2-b]carbazole?
The IUPAC name of (6Z)-6-[3-[3-(10,15-dithia-23-azahexacyclo[11.10.0.03,11.04,9.014,22.016,21]tricosa-1(13),2,4,6,8,11,14(22),16,18,20-decaen-23-yl)phenyl]-1H-pyridin-2-ylidene]cyclohexa-2,4-dien-1-imine;11-(4-pyrido[1,2-b]indazol-10-ylphenyl)-[1]benzofuro[3,2-b]carbazole (CID 144803485) is (6Z)-6-[3-[3-(10,15-dithia-23-azahexacyclo[11.10.0.03,11.04,9.014,22.016,21]tricosa-1(13),2,4,6,8,11,14(22),16,18,20-decaen-23-yl)phenyl]-1H-pyridin-2-ylidene]cyclohexa-2,4-dien-1-imine;11-(4-pyrido[1,2-b]indazol-10-ylphenyl)-[1]benzofuro[3,2-b]carbazole.
What is the SMILES notation for (6Z)-6-[3-[3-(10,15-dithia-23-azahexacyclo[11.10.0.03,11.04,9.014,22.016,21]tricosa-1(13),2,4,6,8,11,14(22),16,18,20-decaen-23-yl)phenyl]-1H-pyridin-2-ylidene]cyclohexa-2,4-dien-1-imine;11-(4-pyrido[1,2-b]indazol-10-ylphenyl)-[1]benzofuro[3,2-b]carbazole?
The canonical SMILES for (6Z)-6-[3-[3-(10,15-dithia-23-azahexacyclo[11.10.0.03,11.04,9.014,22.016,21]tricosa-1(13),2,4,6,8,11,14(22),16,18,20-decaen-23-yl)phenyl]-1H-pyridin-2-ylidene]cyclohexa-2,4-dien-1-imine;11-(4-pyrido[1,2-b]indazol-10-ylphenyl)-[1]benzofuro[3,2-b]carbazole is [H]/N=C1\C=CC=C\C1=C1\NC=CC=C1c1cccc(-n2c3cc4c(cc3c3sc5ccccc5c32)sc2ccccc24)c1.c1ccc2c(c1)nn1cccc(-c3ccc(-n4c5ccccc5c5cc6oc7ccccc7c6cc54)cc3)c21.
What is the InChIKey of (6Z)-6-[3-[3-(10,15-dithia-23-azahexacyclo[11.10.0.03,11.04,9.014,22.016,21]tricosa-1(13),2,4,6,8,11,14(22),16,18,20-decaen-23-yl)phenyl]-1H-pyridin-2-ylidene]cyclohexa-2,4-dien-1-imine;11-(4-pyrido[1,2-b]indazol-10-ylphenyl)-[1]benzofuro[3,2-b]carbazole?
The InChIKey is ITLBISZYJXPUIS-PYDJDQRXSA-N. The full InChI is InChI=1S/C37H23N3S2.C35H21N3O/c38-30-15-4-1-12-26(30)35-24(14-8-18-39-35)22-9-7-10-23(19-22)40-31-20-28-25-11-2-5-16-32(25)41-34(28)21-29(31)37-36(40)27-13-3-6-17-33(27)42-37;1-4-12-30-27(10-1)35-24(11-7-19-37(35)36-30)22-15-17-23(18-16-22)38-31-13-5-2-8-25(31)28-21-34-29(20-32(28)38)26-9-3-6-14-33(26)39-34/h1-21,38-39H;1-21H/b35-26-,38-30+;.
What are the key properties of (6Z)-6-[3-[3-(10,15-dithia-23-azahexacyclo[11.10.0.03,11.04,9.014,22.016,21]tricosa-1(13),2,4,6,8,11,14(22),16,18,20-decaen-23-yl)phenyl]-1H-pyridin-2-ylidene]cyclohexa-2,4-dien-1-imine;11-(4-pyrido[1,2-b]indazol-10-ylphenyl)-[1]benzofuro[3,2-b]carbazole?
(6Z)-6-[3-[3-(10,15-dithia-23-azahexacyclo[11.10.0.03,11.04,9.014,22.016,21]tricosa-1(13),2,4,6,8,11,14(22),16,18,20-decaen-23-yl)phenyl]-1H-pyridin-2-ylidene]cyclohexa-2,4-dien-1-imine;11-(4-pyrido[1,2-b]indazol-10-ylphenyl)-[1]benzofuro[3,2-b]carbazole has a molecular weight of 1073.32 g/mol, XLogP of 19.42, 4 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (6Z)-6-[3-[3-(10,15-dithia-23-azahexacyclo[11.10.0.03,11.04,9.014,22.016,21]tricosa-1(13),2,4,6,8,11,14(22),16,18,20-decaen-23-yl)phenyl]-1H-pyridin-2-ylidene]cyclohexa-2,4-dien-1-imine;11-(4-pyrido[1,2-b]indazol-10-ylphenyl)-[1]benzofuro[3,2-b]carbazole is sourced from PubChem (CID 144803485), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).