5-[3,5-bis[8,8-dimethyl-11-[1-(2,4,6-triphenylpyrimidin-5-yl)propan-2-yl]-4,12-diaza-8-silatricyclo[7.4.0.02,7]trideca-1(13),2,4,6,9,11-hexaen-5-yl]phenyl]-11-[1-(2-cyclohexa-2,4-dien-1-yl-4,6-diphenylpyrimidin-5-yl)propan-2-yl]-8,8-dimethyl-8λ4-thia-4,12-diazatricyclo[7.4.0.02,7]trideca-1(13),2,4,6,9,11-hexaene

C117H98N12SSi2 — CID 89308814

IUPAC5-[3,5-bis[8,8-dimethyl-11-[1-(2,4,6-triphenylpyrimidin-5-yl)propan-2-yl]-4,12-diaza-8-silatricyclo[7.4.0.02,7]trideca-1(13),2,4,6,9,11-hexaen-5-yl]phenyl]-11-[1-(2-cyclohexa-2,4-dien-1-yl-4,6-diphenylpyrimidin-5-yl)propan-2-yl]-8,8-dimethyl-8λ4-thia-4,12-diazatricyclo[7.4.0.02,7]trideca-1(13),2,4,6,9,11-hexaene
SMILESCC(Cc1c(-c2ccccc2)nc(-c2ccccc2)nc1-c1ccccc1)c1cc2c(cn1)-c1cnc(-c3cc(-c4cc5c(cn4)-c4cnc(C(C)Cc6c(-c7ccccc7)nc(-c7ccccc7)nc6-c6ccccc6)cc4[Si]5(C)C)cc(-c4cc5c(cn4)-c4cnc(C(C)Cc6c(-c7ccccc7)nc(C7C=CC=CC7)nc6-c6ccccc6)cc4S5(C)C)c3)cc1[Si]2(C)C
InChIInChI=1S/C117H98N12SSi2/c1-73(55-88-109(76-37-19-10-20-38-76)124-115(82-49-31-16-32-50-82)125-110(88)77-39-21-11-22-40-77)97-61-103-91(67-118-97)92-68-121-100(62-104(92)130(103,4)5)85-58-86(101-65-107-95(71-122-101)93-69-119-98(63-105(93)131(107,6)7)74(2)56-89-111(78-41-23-12-24-42-78)126-116(83-51-33-17-34-52-83)127-112(89)79-43-25-13-26-44-79)60-87(59-85)102-66-108-96(72-123-102)94-70-120-99(64-106(94)132(108,8)9)75(3)57-90-113(80-45-27-14-28-46-80)128-117(84-53-35-18-36-54-84)129-114(90)81-47-29-15-30-48-81/h10-49,51-54,58-75,82H,50,55-57H2,1-9H3
InChIKeySAMGXKDEYJKALC-UHFFFAOYSA-N
MW1760.39 g/mol
LogP25.47
Rot. Bonds21

About 5-[3,5-bis[8,8-dimethyl-11-[1-(2,4,6-triphenylpyrimidin-5-yl)propan-2-yl]-4,12-diaza-8-silatricyclo[7.4.0.02,7]trideca-1(13),2,4,6,9,11-hexaen-5-yl]phenyl]-11-[1-(2-cyclohexa-2,4-dien-1-yl-4,6-diphenylpyrimidin-5-yl)propan-2-yl]-8,8-dimethyl-8λ4-thia-4,12-diazatricyclo[7.4.0.02,7]trideca-1(13),2,4,6,9,11-hexaene

5-[3,5-bis[8,8-dimethyl-11-[1-(2,4,6-triphenylpyrimidin-5-yl)propan-2-yl]-4,12-diaza-8-silatricyclo[7.4.0.02,7]trideca-1(13),2,4,6,9,11-hexaen-5-yl]phenyl]-11-[1-(2-cyclohexa-2,4-dien-1-yl-4,6-diphenylpyrimidin-5-yl)propan-2-yl]-8,8-dimethyl-8λ4-thia-4,12-diazatricyclo[7.4.0.02,7]trideca-1(13),2,4,6,9,11-hexaene (PubChem CID 89308814) has the molecular formula C117H98N12SSi2 and a molecular weight of 1760.39 g/mol. Its IUPAC name is 5-[3,5-bis[8,8-dimethyl-11-[1-(2,4,6-triphenylpyrimidin-5-yl)propan-2-yl]-4,12-diaza-8-silatricyclo[7.4.0.02,7]trideca-1(13),2,4,6,9,11-hexaen-5-yl]phenyl]-11-[1-(2-cyclohexa-2,4-dien-1-yl-4,6-diphenylpyrimidin-5-yl)propan-2-yl]-8,8-dimethyl-8λ4-thia-4,12-diazatricyclo[7.4.0.02,7]trideca-1(13),2,4,6,9,11-hexaene.

Molecular Properties

Compound Name5-[3,5-bis[8,8-dimethyl-11-[1-(2,4,6-triphenylpyrimidin-5-yl)propan-2-yl]-4,12-diaza-8-silatricyclo[7.4.0.02,7]trideca-1(13),2,4,6,9,11-hexaen-5-yl]phenyl]-11-[1-(2-cyclohexa-2,4-dien-1-yl-4,6-diphenylpyrimidin-5-yl)propan-2-yl]-8,8-dimethyl-8λ4-thia-4,12-diazatricyclo[7.4.0.02,7]trideca-1(13),2,4,6,9,11-hexaene
PubChem CID89308814
Molecular FormulaC117H98N12SSi2
Molecular Weight1760.39 g/mol
Exact Mass1758.73
IUPAC Name5-[3,5-bis[8,8-dimethyl-11-[1-(2,4,6-triphenylpyrimidin-5-yl)propan-2-yl]-4,12-diaza-8-silatricyclo[7.4.0.02,7]trideca-1(13),2,4,6,9,11-hexaen-5-yl]phenyl]-11-[1-(2-cyclohexa-2,4-dien-1-yl-4,6-diphenylpyrimidin-5-yl)propan-2-yl]-8,8-dimethyl-8λ4-thia-4,12-diazatricyclo[7.4.0.02,7]trideca-1(13),2,4,6,9,11-hexaene
SMILESCC(Cc1c(-c2ccccc2)nc(-c2ccccc2)nc1-c1ccccc1)c1cc2c(cn1)-c1cnc(-c3cc(-c4cc5c(cn4)-c4cnc(C(C)Cc6c(-c7ccccc7)nc(-c7ccccc7)nc6-c6ccccc6)cc4[Si]5(C)C)cc(-c4cc5c(cn4)-c4cnc(C(C)Cc6c(-c7ccccc7)nc(C7C=CC=CC7)nc6-c6ccccc6)cc4S5(C)C)c3)cc1[Si]2(C)C
InChIInChI=1S/C117H98N12SSi2/c1-73(55-88-109(76-37-19-10-20-38-76)124-115(82-49-31-16-32-50-82)125-110(88)77-39-21-11-22-40-77)97-61-103-91(67-118-97)92-68-121-100(62-104(92)130(103,4)5)85-58-86(101-65-107-95(71-122-101)93-69-119-98(63-105(93)131(107,6)7)74(2)56-89-111(78-41-23-12-24-42-78)126-116(83-51-33-17-34-52-83)127-112(89)79-43-25-13-26-44-79)60-87(59-85)102-66-108-96(72-123-102)94-70-120-99(64-106(94)132(108,8)9)75(3)57-90-113(80-45-27-14-28-46-80)128-117(84-53-35-18-36-54-84)129-114(90)81-47-29-15-30-48-81/h10-49,51-54,58-75,82H,50,55-57H2,1-9H3
InChIKeySAMGXKDEYJKALC-UHFFFAOYSA-N
XLogP25.47
TPSA154.68 Ų
H-Bond Donors
H-Bond Acceptors12
Rotatable Bonds21
Heavy Atoms132
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001760.39
LogP ≤ 525.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

Analyze 5-[3,5-bis[8,8-dimethyl-11-[1-(2,4,6-triphenylpyrimidin-5-yl)propan-2-yl]-4,12-diaza-8-silatricyclo[7.4.0.02,7]trideca-1(13),2,4,6,9,11-hexaen-5-yl]phenyl]-11-[1-(2-cyclohexa-2,4-dien-1-yl-4,6-diphenylpyrimidin-5-yl)propan-2-yl]-8,8-dimethyl-8λ4-thia-4,12-diazatricyclo[7.4.0.02,7]trideca-1(13),2,4,6,9,11-hexaene with MolForge

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Frequently Asked Questions

What is the IUPAC name of 5-[3,5-bis[8,8-dimethyl-11-[1-(2,4,6-triphenylpyrimidin-5-yl)propan-2-yl]-4,12-diaza-8-silatricyclo[7.4.0.02,7]trideca-1(13),2,4,6,9,11-hexaen-5-yl]phenyl]-11-[1-(2-cyclohexa-2,4-dien-1-yl-4,6-diphenylpyrimidin-5-yl)propan-2-yl]-8,8-dimethyl-8λ4-thia-4,12-diazatricyclo[7.4.0.02,7]trideca-1(13),2,4,6,9,11-hexaene?
The IUPAC name of 5-[3,5-bis[8,8-dimethyl-11-[1-(2,4,6-triphenylpyrimidin-5-yl)propan-2-yl]-4,12-diaza-8-silatricyclo[7.4.0.02,7]trideca-1(13),2,4,6,9,11-hexaen-5-yl]phenyl]-11-[1-(2-cyclohexa-2,4-dien-1-yl-4,6-diphenylpyrimidin-5-yl)propan-2-yl]-8,8-dimethyl-8λ4-thia-4,12-diazatricyclo[7.4.0.02,7]trideca-1(13),2,4,6,9,11-hexaene (CID 89308814) is 5-[3,5-bis[8,8-dimethyl-11-[1-(2,4,6-triphenylpyrimidin-5-yl)propan-2-yl]-4,12-diaza-8-silatricyclo[7.4.0.02,7]trideca-1(13),2,4,6,9,11-hexaen-5-yl]phenyl]-11-[1-(2-cyclohexa-2,4-dien-1-yl-4,6-diphenylpyrimidin-5-yl)propan-2-yl]-8,8-dimethyl-8λ4-thia-4,12-diazatricyclo[7.4.0.02,7]trideca-1(13),2,4,6,9,11-hexaene.
What is the SMILES notation for 5-[3,5-bis[8,8-dimethyl-11-[1-(2,4,6-triphenylpyrimidin-5-yl)propan-2-yl]-4,12-diaza-8-silatricyclo[7.4.0.02,7]trideca-1(13),2,4,6,9,11-hexaen-5-yl]phenyl]-11-[1-(2-cyclohexa-2,4-dien-1-yl-4,6-diphenylpyrimidin-5-yl)propan-2-yl]-8,8-dimethyl-8λ4-thia-4,12-diazatricyclo[7.4.0.02,7]trideca-1(13),2,4,6,9,11-hexaene?
The canonical SMILES for 5-[3,5-bis[8,8-dimethyl-11-[1-(2,4,6-triphenylpyrimidin-5-yl)propan-2-yl]-4,12-diaza-8-silatricyclo[7.4.0.02,7]trideca-1(13),2,4,6,9,11-hexaen-5-yl]phenyl]-11-[1-(2-cyclohexa-2,4-dien-1-yl-4,6-diphenylpyrimidin-5-yl)propan-2-yl]-8,8-dimethyl-8λ4-thia-4,12-diazatricyclo[7.4.0.02,7]trideca-1(13),2,4,6,9,11-hexaene is CC(Cc1c(-c2ccccc2)nc(-c2ccccc2)nc1-c1ccccc1)c1cc2c(cn1)-c1cnc(-c3cc(-c4cc5c(cn4)-c4cnc(C(C)Cc6c(-c7ccccc7)nc(-c7ccccc7)nc6-c6ccccc6)cc4[Si]5(C)C)cc(-c4cc5c(cn4)-c4cnc(C(C)Cc6c(-c7ccccc7)nc(C7C=CC=CC7)nc6-c6ccccc6)cc4S5(C)C)c3)cc1[Si]2(C)C.
What is the InChIKey of 5-[3,5-bis[8,8-dimethyl-11-[1-(2,4,6-triphenylpyrimidin-5-yl)propan-2-yl]-4,12-diaza-8-silatricyclo[7.4.0.02,7]trideca-1(13),2,4,6,9,11-hexaen-5-yl]phenyl]-11-[1-(2-cyclohexa-2,4-dien-1-yl-4,6-diphenylpyrimidin-5-yl)propan-2-yl]-8,8-dimethyl-8λ4-thia-4,12-diazatricyclo[7.4.0.02,7]trideca-1(13),2,4,6,9,11-hexaene?
The InChIKey is SAMGXKDEYJKALC-UHFFFAOYSA-N. The full InChI is InChI=1S/C117H98N12SSi2/c1-73(55-88-109(76-37-19-10-20-38-76)124-115(82-49-31-16-32-50-82)125-110(88)77-39-21-11-22-40-77)97-61-103-91(67-118-97)92-68-121-100(62-104(92)130(103,4)5)85-58-86(101-65-107-95(71-122-101)93-69-119-98(63-105(93)131(107,6)7)74(2)56-89-111(78-41-23-12-24-42-78)126-116(83-51-33-17-34-52-83)127-112(89)79-43-25-13-26-44-79)60-87(59-85)102-66-108-96(72-123-102)94-70-120-99(64-106(94)132(108,8)9)75(3)57-90-113(80-45-27-14-28-46-80)128-117(84-53-35-18-36-54-84)129-114(90)81-47-29-15-30-48-81/h10-49,51-54,58-75,82H,50,55-57H2,1-9H3.
What are the key properties of 5-[3,5-bis[8,8-dimethyl-11-[1-(2,4,6-triphenylpyrimidin-5-yl)propan-2-yl]-4,12-diaza-8-silatricyclo[7.4.0.02,7]trideca-1(13),2,4,6,9,11-hexaen-5-yl]phenyl]-11-[1-(2-cyclohexa-2,4-dien-1-yl-4,6-diphenylpyrimidin-5-yl)propan-2-yl]-8,8-dimethyl-8λ4-thia-4,12-diazatricyclo[7.4.0.02,7]trideca-1(13),2,4,6,9,11-hexaene?
5-[3,5-bis[8,8-dimethyl-11-[1-(2,4,6-triphenylpyrimidin-5-yl)propan-2-yl]-4,12-diaza-8-silatricyclo[7.4.0.02,7]trideca-1(13),2,4,6,9,11-hexaen-5-yl]phenyl]-11-[1-(2-cyclohexa-2,4-dien-1-yl-4,6-diphenylpyrimidin-5-yl)propan-2-yl]-8,8-dimethyl-8λ4-thia-4,12-diazatricyclo[7.4.0.02,7]trideca-1(13),2,4,6,9,11-hexaene has a molecular weight of 1760.39 g/mol, XLogP of 25.47, 21 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[3,5-bis[8,8-dimethyl-11-[1-(2,4,6-triphenylpyrimidin-5-yl)propan-2-yl]-4,12-diaza-8-silatricyclo[7.4.0.02,7]trideca-1(13),2,4,6,9,11-hexaen-5-yl]phenyl]-11-[1-(2-cyclohexa-2,4-dien-1-yl-4,6-diphenylpyrimidin-5-yl)propan-2-yl]-8,8-dimethyl-8λ4-thia-4,12-diazatricyclo[7.4.0.02,7]trideca-1(13),2,4,6,9,11-hexaene is sourced from PubChem (CID 89308814), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).