CID 166996017

C132H78N4OS — CID 166996017

IUPAC—
SMILESc1ccc(-c2cc(-c3ccc4c(c3)sc3ccccc34)nc(-c3ccc(-c4ccc5c(c4)C4(c6ccccc6-c6ccccc64)c4ccccc4C54c5ccccc5-c5c(-c6ccc7c(c6)oc6cc(-c8cc(-c9ccccc9)nc(-c9cccc(-c%10ccc%11c(c%10)-c%10ccccc%10C%11%10c%11ccccc%11C%11(c%12ccccc%12-c%12ccccc%12%11)c%11ccccc%11%10)c9)n8)ccc67)cccc54)cc3)n2)cc1
InChIInChI=1S/C132H78N4OS/c1-3-29-80(30-4-1)118-78-121(88-63-68-99-98-40-13-26-56-124(98)138-125(99)76-88)135-127(133-118)82-59-57-79(58-60-82)85-65-70-115-117(73-85)131(104-45-16-9-37-93(104)94-38-10-17-46-105(94)131)113-53-24-25-54-114(113)132(115)107-48-19-12-41-100(107)126-90(42-28-55-116(126)132)86-61-66-96-97-67-62-87(75-123(97)137-122(96)74-86)120-77-119(81-31-5-2-6-32-81)134-128(136-120)89-34-27-33-83(71-89)84-64-69-108-101(72-84)95-39-11-18-47-106(95)130(108)111-51-22-20-49-109(111)129(110-50-21-23-52-112(110)130)102-43-14-7-35-91(102)92-36-8-15-44-103(92)129/h1-78H
InChIKeyLGNQFICOXSGVIE-UHFFFAOYSA-N
MW1768.17 g/mol
LogP32.62
Rot. Bonds9

About CID 166996017

CID 166996017 (PubChem CID 166996017) has the molecular formula C132H78N4OS and a molecular weight of 1768.17 g/mol.

Molecular Properties

Compound NameCID 166996017
PubChem CID166996017
Molecular FormulaC132H78N4OS
Molecular Weight1768.17 g/mol
Exact Mass1766.59
IUPAC Name—
SMILESc1ccc(-c2cc(-c3ccc4c(c3)sc3ccccc34)nc(-c3ccc(-c4ccc5c(c4)C4(c6ccccc6-c6ccccc64)c4ccccc4C54c5ccccc5-c5c(-c6ccc7c(c6)oc6cc(-c8cc(-c9ccccc9)nc(-c9cccc(-c%10ccc%11c(c%10)-c%10ccccc%10C%11%10c%11ccccc%11C%11(c%12ccccc%12-c%12ccccc%12%11)c%11ccccc%11%10)c9)n8)ccc67)cccc54)cc3)n2)cc1
InChIInChI=1S/C132H78N4OS/c1-3-29-80(30-4-1)118-78-121(88-63-68-99-98-40-13-26-56-124(98)138-125(99)76-88)135-127(133-118)82-59-57-79(58-60-82)85-65-70-115-117(73-85)131(104-45-16-9-37-93(104)94-38-10-17-46-105(94)131)113-53-24-25-54-114(113)132(115)107-48-19-12-41-100(107)126-90(42-28-55-116(126)132)86-61-66-96-97-67-62-87(75-123(97)137-122(96)74-86)120-77-119(81-31-5-2-6-32-81)134-128(136-120)89-34-27-33-83(71-89)84-64-69-108-101(72-84)95-39-11-18-47-106(95)130(108)111-51-22-20-49-109(111)129(110-50-21-23-52-112(110)130)102-43-14-7-35-91(102)92-36-8-15-44-103(92)129/h1-78H
InChIKeyLGNQFICOXSGVIE-UHFFFAOYSA-N
XLogP32.62
TPSA64.70 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms138
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001768.17
LogP ≤ 532.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

2-dibenzofuran-3-yl-4-phenyl-6-(4-spiro[fluorene-9,15'-tetracyclo[10.2.1.05,14.08,13]pentadeca-1,3,5(14),6,8(13),9,11-heptaene]-4-ylphenyl)-1,3,5-triazine;2-dibenzothiophen-3-yl-4-phenyl-6-(4-spiro[fluorene-9,15'-tetracyclo[10.2.1.05,14.08,13]pentadeca-1,3,5(14),6,8(13),9,11-heptaene]-2-ylphenyl)-1,3,5-triazine;2-dibenzothiophen-3-yl-4-phenyl-6-(4-spiro[fluorene-9,15'-tetracyclo[10.2.1.05,14.08,13]pentadeca-1,3,5(14),6,8(13),9,11-heptaene]-3-ylphenyl)-1,3,5-triazine
CID 159236238
2-dibenzofuran-3-yl-4-[3-[7-[4-phenyl-6-[3-(9,9'-spirobi[fluorene]-3-yl)phenyl]-1,3,5-triazin-2-yl]dibenzothiophen-2-yl]phenyl]-6-[3-(9,9'-spirobi[fluorene]-3-yl)phenyl]-1,3,5-triazine
CID 167177443
2-dibenzofuran-3-yl-4-phenyl-6-spiro[fluorene-9,15'-tetracyclo[10.2.1.05,14.08,13]pentadeca-1,3,5(14),6,8(13),9,11-heptaene]-3-yl-1,3,5-triazine;2-dibenzofuran-3-yl-4-phenyl-6-spiro[fluorene-9,15'-tetracyclo[10.2.1.05,14.08,13]pentadeca-1,3,5(14),6,8(13),9,11-heptaene]-4-yl-1,3,5-triazine;2-dibenzothiophen-3-yl-4-phenyl-6-spiro[fluorene-9,15'-tetracyclo[10.2.1.05,14.08,13]pentadeca-1,3,5(14),6,8(13),9,11-heptaene]-2-yl-1,3,5-triazine;2-dibenzothiophen-3-yl-4-phenyl-6-spiro[fluorene-9,15'-tetracyclo[10.2.1.05,14.08,13]pentadeca-1,3,5(14),6,8(13),9,11-heptaene]-3-yl-1,3,5-triazine
CID 159437519
4-(4-dibenzofuran-3-ylphenyl)-6-[3-(9,9-diphenylfluoren-4-yl)phenyl]-2-phenylpyrimidine
CID 171603135
2,4-di(dibenzofuran-3-yl)-6-(3,5-diphenylphenyl)pyrimidine;2,4-di(dibenzofuran-3-yl)-6-[4-(3-phenylphenyl)phenyl]pyrimidine;4,6-di(dibenzothiophen-3-yl)-2-(3-phenylphenyl)pyrimidine
CID 158713943
4-(3-dibenzothiophen-2-yl-5-phenylphenyl)-2-phenyl-6-(9,9'-spirobi[fluorene]-4'-yl)pyrimidine
CID 171585547
2-dibenzofuran-3-yl-4-(3,5-diphenylphenyl)-6-spiro[fluorene-9,14'-tetracyclo[13.4.0.02,7.08,13]nonadeca-1(19),2,4,6,8(13),9,11,15,17-nonaene]-10'-ylpyrimidine
CID 153287663
4-dibenzothiophen-3-yl-6-phenyl-2-(3-spiro[fluorene-9,9'-xanthene]-3'-ylphenyl)pyrimidine
CID 137388664
4,6-diphenyl-2-[3-[3-(9,9'-spirobi[fluorene]-4'-yl)phenyl]phenyl]pyrimidine;4,6-diphenyl-2-[3-[4-(9,9'-spirobi[fluorene]-4'-yl)phenyl]phenyl]pyrimidine;2,4-diphenyl-6-[3-(9,9'-spirobi[fluorene]-4'-yl)phenyl]pyrimidine;4,6-diphenyl-2-[3-(9,9'-spirobi[fluorene]-4'-yl)phenyl]pyrimidine;4,6-diphenyl-2-[4-(9,9'-spirobi[fluorene]-4'-yl)phenyl]pyrimidine
CID 161181534
4-(3-phenylphenyl)-6-(4-phenylphenyl)-2-[3-(9,9'-spirobi[fluorene]-4'-yl)phenyl]pyrimidine
CID 90059569
4-(4-dibenzothiophen-3-ylphenyl)-6-[2-(9,9-diphenylfluoren-3-yl)phenyl]-2-phenylpyrimidine
CID 171603348
CID 129022961
CID 129022961

Frequently Asked Questions

What is the IUPAC name of CID 166996017?
The IUPAC name of CID 166996017 (CID 166996017) is not available.
What is the SMILES notation for CID 166996017?
The canonical SMILES for CID 166996017 is c1ccc(-c2cc(-c3ccc4c(c3)sc3ccccc34)nc(-c3ccc(-c4ccc5c(c4)C4(c6ccccc6-c6ccccc64)c4ccccc4C54c5ccccc5-c5c(-c6ccc7c(c6)oc6cc(-c8cc(-c9ccccc9)nc(-c9cccc(-c%10ccc%11c(c%10)-c%10ccccc%10C%11%10c%11ccccc%11C%11(c%12ccccc%12-c%12ccccc%12%11)c%11ccccc%11%10)c9)n8)ccc67)cccc54)cc3)n2)cc1.
What is the InChIKey of CID 166996017?
The InChIKey is LGNQFICOXSGVIE-UHFFFAOYSA-N. The full InChI is InChI=1S/C132H78N4OS/c1-3-29-80(30-4-1)118-78-121(88-63-68-99-98-40-13-26-56-124(98)138-125(99)76-88)135-127(133-118)82-59-57-79(58-60-82)85-65-70-115-117(73-85)131(104-45-16-9-37-93(104)94-38-10-17-46-105(94)131)113-53-24-25-54-114(113)132(115)107-48-19-12-41-100(107)126-90(42-28-55-116(126)132)86-61-66-96-97-67-62-87(75-123(97)137-122(96)74-86)120-77-119(81-31-5-2-6-32-81)134-128(136-120)89-34-27-33-83(71-89)84-64-69-108-101(72-84)95-39-11-18-47-106(95)130(108)111-51-22-20-49-109(111)129(110-50-21-23-52-112(110)130)102-43-14-7-35-91(102)92-36-8-15-44-103(92)129/h1-78H.
What are the key properties of CID 166996017?
CID 166996017 has a molecular weight of 1768.17 g/mol, XLogP of 32.62, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for CID 166996017 is sourced from PubChem (CID 166996017), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).