1-[3-[9-[4-benzyl-3-[4-[9-(4,6-diphenylpyrimidin-2-yl)-6-[4-methyl-3-[2-methyl-6-(9-phenylcarbazol-3-yl)phenyl]phenyl]carbazol-3-yl]-2-methylphenyl]phenyl]dibenzothiophen-2-yl]carbazol-9-yl]-N-[(1Z,3Z)-1,3-bis(3-phenylphenyl)penta-1,3-dienyl]methanimine

C134H94N6S — CID 163650671

IUPAC1-[3-[9-[4-benzyl-3-[4-[9-(4,6-diphenylpyrimidin-2-yl)-6-[4-methyl-3-[2-methyl-6-(9-phenylcarbazol-3-yl)phenyl]phenyl]carbazol-3-yl]-2-methylphenyl]phenyl]dibenzothiophen-2-yl]carbazol-9-yl]-N-[(1Z,3Z)-1,3-bis(3-phenylphenyl)penta-1,3-dienyl]methanimine
SMILESC/C=C(/C=C(\N=C\n1c2ccccc2c2cc(-c3ccc4sc5cccc(-c6ccc(Cc7ccccc7)c(-c7ccc(-c8ccc9c(c8)c8cc(-c%10ccc(C)c(-c%11c(C)cccc%11-c%11ccc%12c(c%11)c%11ccccc%11n%12-c%11ccccc%11)c%10)ccc8n9-c8nc(-c9ccccc9)cc(-c9ccccc9)n8)cc7C)c6)c5c4c3)ccc21)c1cccc(-c2ccccc2)c1)c1cccc(-c2ccccc2)c1
InChIInChI=1S/C134H94N6S/c1-5-90(95-43-29-44-96(74-95)91-35-14-7-15-36-91)83-121(107-46-30-45-97(75-107)92-37-16-8-17-38-92)135-85-138-124-53-26-24-49-112(124)116-77-101(61-67-125(116)138)103-65-71-130-120(80-103)133-111(52-31-55-131(133)141-130)105-59-58-104(73-89-33-12-6-13-34-89)115(81-105)109-66-60-98(72-88(109)4)100-62-68-128-118(78-100)119-79-102(63-69-129(119)140(128)134-136-122(93-39-18-9-19-40-93)84-123(137-134)94-41-20-10-21-42-94)99-57-56-86(2)114(76-99)132-87(3)32-28-51-110(132)106-64-70-127-117(82-106)113-50-25-27-54-126(113)139(127)108-47-22-11-23-48-108/h5-72,74-85H,73H2,1-4H3/b90-5-,121-83-,135-85+
InChIKeyILYYPXZWICAPOG-BCKYGASJSA-N
MW1820.33 g/mol
LogP36.02
Rot. Bonds20

About 1-[3-[9-[4-benzyl-3-[4-[9-(4,6-diphenylpyrimidin-2-yl)-6-[4-methyl-3-[2-methyl-6-(9-phenylcarbazol-3-yl)phenyl]phenyl]carbazol-3-yl]-2-methylphenyl]phenyl]dibenzothiophen-2-yl]carbazol-9-yl]-N-[(1Z,3Z)-1,3-bis(3-phenylphenyl)penta-1,3-dienyl]methanimine

1-[3-[9-[4-benzyl-3-[4-[9-(4,6-diphenylpyrimidin-2-yl)-6-[4-methyl-3-[2-methyl-6-(9-phenylcarbazol-3-yl)phenyl]phenyl]carbazol-3-yl]-2-methylphenyl]phenyl]dibenzothiophen-2-yl]carbazol-9-yl]-N-[(1Z,3Z)-1,3-bis(3-phenylphenyl)penta-1,3-dienyl]methanimine (PubChem CID 163650671) has the molecular formula C134H94N6S and a molecular weight of 1820.33 g/mol. Its IUPAC name is 1-[3-[9-[4-benzyl-3-[4-[9-(4,6-diphenylpyrimidin-2-yl)-6-[4-methyl-3-[2-methyl-6-(9-phenylcarbazol-3-yl)phenyl]phenyl]carbazol-3-yl]-2-methylphenyl]phenyl]dibenzothiophen-2-yl]carbazol-9-yl]-N-[(1Z,3Z)-1,3-bis(3-phenylphenyl)penta-1,3-dienyl]methanimine.

Molecular Properties

Compound Name1-[3-[9-[4-benzyl-3-[4-[9-(4,6-diphenylpyrimidin-2-yl)-6-[4-methyl-3-[2-methyl-6-(9-phenylcarbazol-3-yl)phenyl]phenyl]carbazol-3-yl]-2-methylphenyl]phenyl]dibenzothiophen-2-yl]carbazol-9-yl]-N-[(1Z,3Z)-1,3-bis(3-phenylphenyl)penta-1,3-dienyl]methanimine
PubChem CID163650671
Molecular FormulaC134H94N6S
Molecular Weight1820.33 g/mol
Exact Mass1818.73
IUPAC Name1-[3-[9-[4-benzyl-3-[4-[9-(4,6-diphenylpyrimidin-2-yl)-6-[4-methyl-3-[2-methyl-6-(9-phenylcarbazol-3-yl)phenyl]phenyl]carbazol-3-yl]-2-methylphenyl]phenyl]dibenzothiophen-2-yl]carbazol-9-yl]-N-[(1Z,3Z)-1,3-bis(3-phenylphenyl)penta-1,3-dienyl]methanimine
SMILESC/C=C(/C=C(\N=C\n1c2ccccc2c2cc(-c3ccc4sc5cccc(-c6ccc(Cc7ccccc7)c(-c7ccc(-c8ccc9c(c8)c8cc(-c%10ccc(C)c(-c%11c(C)cccc%11-c%11ccc%12c(c%11)c%11ccccc%11n%12-c%11ccccc%11)c%10)ccc8n9-c8nc(-c9ccccc9)cc(-c9ccccc9)n8)cc7C)c6)c5c4c3)ccc21)c1cccc(-c2ccccc2)c1)c1cccc(-c2ccccc2)c1
InChIInChI=1S/C134H94N6S/c1-5-90(95-43-29-44-96(74-95)91-35-14-7-15-36-91)83-121(107-46-30-45-97(75-107)92-37-16-8-17-38-92)135-85-138-124-53-26-24-49-112(124)116-77-101(61-67-125(116)138)103-65-71-130-120(80-103)133-111(52-31-55-131(133)141-130)105-59-58-104(73-89-33-12-6-13-34-89)115(81-105)109-66-60-98(72-88(109)4)100-62-68-128-118(78-100)119-79-102(63-69-129(119)140(128)134-136-122(93-39-18-9-19-40-93)84-123(137-134)94-41-20-10-21-42-94)99-57-56-86(2)114(76-99)132-87(3)32-28-51-110(132)106-64-70-127-117(82-106)113-50-25-27-54-126(113)139(127)108-47-22-11-23-48-108/h5-72,74-85H,73H2,1-4H3/b90-5-,121-83-,135-85+
InChIKeyILYYPXZWICAPOG-BCKYGASJSA-N
XLogP36.02
TPSA52.93 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds20
Heavy Atoms141
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001820.33
LogP ≤ 536.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

Analyze 1-[3-[9-[4-benzyl-3-[4-[9-(4,6-diphenylpyrimidin-2-yl)-6-[4-methyl-3-[2-methyl-6-(9-phenylcarbazol-3-yl)phenyl]phenyl]carbazol-3-yl]-2-methylphenyl]phenyl]dibenzothiophen-2-yl]carbazol-9-yl]-N-[(1Z,3Z)-1,3-bis(3-phenylphenyl)penta-1,3-dienyl]methanimine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[3-[9-[4-benzyl-3-[4-[9-(4,6-diphenylpyrimidin-2-yl)-6-[4-methyl-3-[2-methyl-6-(9-phenylcarbazol-3-yl)phenyl]phenyl]carbazol-3-yl]-2-methylphenyl]phenyl]dibenzothiophen-2-yl]carbazol-9-yl]-N-[(1Z,3Z)-1,3-bis(3-phenylphenyl)penta-1,3-dienyl]methanimine?
The IUPAC name of 1-[3-[9-[4-benzyl-3-[4-[9-(4,6-diphenylpyrimidin-2-yl)-6-[4-methyl-3-[2-methyl-6-(9-phenylcarbazol-3-yl)phenyl]phenyl]carbazol-3-yl]-2-methylphenyl]phenyl]dibenzothiophen-2-yl]carbazol-9-yl]-N-[(1Z,3Z)-1,3-bis(3-phenylphenyl)penta-1,3-dienyl]methanimine (CID 163650671) is 1-[3-[9-[4-benzyl-3-[4-[9-(4,6-diphenylpyrimidin-2-yl)-6-[4-methyl-3-[2-methyl-6-(9-phenylcarbazol-3-yl)phenyl]phenyl]carbazol-3-yl]-2-methylphenyl]phenyl]dibenzothiophen-2-yl]carbazol-9-yl]-N-[(1Z,3Z)-1,3-bis(3-phenylphenyl)penta-1,3-dienyl]methanimine.
What is the SMILES notation for 1-[3-[9-[4-benzyl-3-[4-[9-(4,6-diphenylpyrimidin-2-yl)-6-[4-methyl-3-[2-methyl-6-(9-phenylcarbazol-3-yl)phenyl]phenyl]carbazol-3-yl]-2-methylphenyl]phenyl]dibenzothiophen-2-yl]carbazol-9-yl]-N-[(1Z,3Z)-1,3-bis(3-phenylphenyl)penta-1,3-dienyl]methanimine?
The canonical SMILES for 1-[3-[9-[4-benzyl-3-[4-[9-(4,6-diphenylpyrimidin-2-yl)-6-[4-methyl-3-[2-methyl-6-(9-phenylcarbazol-3-yl)phenyl]phenyl]carbazol-3-yl]-2-methylphenyl]phenyl]dibenzothiophen-2-yl]carbazol-9-yl]-N-[(1Z,3Z)-1,3-bis(3-phenylphenyl)penta-1,3-dienyl]methanimine is C/C=C(/C=C(\N=C\n1c2ccccc2c2cc(-c3ccc4sc5cccc(-c6ccc(Cc7ccccc7)c(-c7ccc(-c8ccc9c(c8)c8cc(-c%10ccc(C)c(-c%11c(C)cccc%11-c%11ccc%12c(c%11)c%11ccccc%11n%12-c%11ccccc%11)c%10)ccc8n9-c8nc(-c9ccccc9)cc(-c9ccccc9)n8)cc7C)c6)c5c4c3)ccc21)c1cccc(-c2ccccc2)c1)c1cccc(-c2ccccc2)c1.
What is the InChIKey of 1-[3-[9-[4-benzyl-3-[4-[9-(4,6-diphenylpyrimidin-2-yl)-6-[4-methyl-3-[2-methyl-6-(9-phenylcarbazol-3-yl)phenyl]phenyl]carbazol-3-yl]-2-methylphenyl]phenyl]dibenzothiophen-2-yl]carbazol-9-yl]-N-[(1Z,3Z)-1,3-bis(3-phenylphenyl)penta-1,3-dienyl]methanimine?
The InChIKey is ILYYPXZWICAPOG-BCKYGASJSA-N. The full InChI is InChI=1S/C134H94N6S/c1-5-90(95-43-29-44-96(74-95)91-35-14-7-15-36-91)83-121(107-46-30-45-97(75-107)92-37-16-8-17-38-92)135-85-138-124-53-26-24-49-112(124)116-77-101(61-67-125(116)138)103-65-71-130-120(80-103)133-111(52-31-55-131(133)141-130)105-59-58-104(73-89-33-12-6-13-34-89)115(81-105)109-66-60-98(72-88(109)4)100-62-68-128-118(78-100)119-79-102(63-69-129(119)140(128)134-136-122(93-39-18-9-19-40-93)84-123(137-134)94-41-20-10-21-42-94)99-57-56-86(2)114(76-99)132-87(3)32-28-51-110(132)106-64-70-127-117(82-106)113-50-25-27-54-126(113)139(127)108-47-22-11-23-48-108/h5-72,74-85H,73H2,1-4H3/b90-5-,121-83-,135-85+.
What are the key properties of 1-[3-[9-[4-benzyl-3-[4-[9-(4,6-diphenylpyrimidin-2-yl)-6-[4-methyl-3-[2-methyl-6-(9-phenylcarbazol-3-yl)phenyl]phenyl]carbazol-3-yl]-2-methylphenyl]phenyl]dibenzothiophen-2-yl]carbazol-9-yl]-N-[(1Z,3Z)-1,3-bis(3-phenylphenyl)penta-1,3-dienyl]methanimine?
1-[3-[9-[4-benzyl-3-[4-[9-(4,6-diphenylpyrimidin-2-yl)-6-[4-methyl-3-[2-methyl-6-(9-phenylcarbazol-3-yl)phenyl]phenyl]carbazol-3-yl]-2-methylphenyl]phenyl]dibenzothiophen-2-yl]carbazol-9-yl]-N-[(1Z,3Z)-1,3-bis(3-phenylphenyl)penta-1,3-dienyl]methanimine has a molecular weight of 1820.33 g/mol, XLogP of 36.02, 20 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[9-[4-benzyl-3-[4-[9-(4,6-diphenylpyrimidin-2-yl)-6-[4-methyl-3-[2-methyl-6-(9-phenylcarbazol-3-yl)phenyl]phenyl]carbazol-3-yl]-2-methylphenyl]phenyl]dibenzothiophen-2-yl]carbazol-9-yl]-N-[(1Z,3Z)-1,3-bis(3-phenylphenyl)penta-1,3-dienyl]methanimine is sourced from PubChem (CID 163650671), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).