21-[9-[3-carbazol-9-yl-5-[2-phenyl-6-(10-thia-2-azapentacyclo[11.8.0.03,11.04,9.014,19]henicosa-1(13),2,4,6,8,11,14,16,18,20-decaen-12-yl)pyrimidin-4-yl]phenyl]carbazol-3-yl]-12-[3,5-di(carbazol-9-yl)phenyl]-10-thia-2-azapentacyclo[11.8.0.03,11.04,9.014,19]henicosa-1,3(11),4,6,8,12,14,16,18,20-decaene

C108H62N8S2 — CID 138661089

IUPAC21-[9-[3-carbazol-9-yl-5-[2-phenyl-6-(10-thia-2-azapentacyclo[11.8.0.03,11.04,9.014,19]henicosa-1(13),2,4,6,8,11,14,16,18,20-decaen-12-yl)pyrimidin-4-yl]phenyl]carbazol-3-yl]-12-[3,5-di(carbazol-9-yl)phenyl]-10-thia-2-azapentacyclo[11.8.0.03,11.04,9.014,19]henicosa-1,3(11),4,6,8,12,14,16,18,20-decaene
SMILESc1ccc(-c2nc(-c3cc(-n4c5ccccc5c5ccccc54)cc(-n4c5ccccc5c5cc(-c6cc7ccccc7c7c(-c8cc(-n9c%10ccccc%10c%10ccccc%109)cc(-n9c%10ccccc%10c%10ccccc%109)c8)c8sc9ccccc9c8nc67)ccc54)c3)cc(-c3c4sc5ccccc5c4nc4ccc5ccccc5c34)n2)cc1
InChIInChI=1S/C108H62N8S2/c1-2-27-64(28-3-1)108-110-87(62-88(111-108)102-100-73-30-6-4-26-63(73)50-52-86(100)109-104-82-39-15-24-48-97(82)118-107(102)104)67-54-69(113-89-41-17-8-32-75(89)76-33-9-18-42-90(76)113)60-70(55-67)116-95-47-23-14-38-81(95)85-59-66(51-53-96(85)116)84-58-65-29-5-7-31-74(65)101-99(106-105(112-103(84)101)83-40-16-25-49-98(83)117-106)68-56-71(114-91-43-19-10-34-77(91)78-35-11-20-44-92(78)114)61-72(57-68)115-93-45-21-12-36-79(93)80-37-13-22-46-94(80)115/h1-62H
InChIKeyMOORKNYXRZRTIS-UHFFFAOYSA-N
MW1535.87 g/mol
LogP29.34
Rot. Bonds9

About 21-[9-[3-carbazol-9-yl-5-[2-phenyl-6-(10-thia-2-azapentacyclo[11.8.0.03,11.04,9.014,19]henicosa-1(13),2,4,6,8,11,14,16,18,20-decaen-12-yl)pyrimidin-4-yl]phenyl]carbazol-3-yl]-12-[3,5-di(carbazol-9-yl)phenyl]-10-thia-2-azapentacyclo[11.8.0.03,11.04,9.014,19]henicosa-1,3(11),4,6,8,12,14,16,18,20-decaene

21-[9-[3-carbazol-9-yl-5-[2-phenyl-6-(10-thia-2-azapentacyclo[11.8.0.03,11.04,9.014,19]henicosa-1(13),2,4,6,8,11,14,16,18,20-decaen-12-yl)pyrimidin-4-yl]phenyl]carbazol-3-yl]-12-[3,5-di(carbazol-9-yl)phenyl]-10-thia-2-azapentacyclo[11.8.0.03,11.04,9.014,19]henicosa-1,3(11),4,6,8,12,14,16,18,20-decaene (PubChem CID 138661089) has the molecular formula C108H62N8S2 and a molecular weight of 1535.87 g/mol. Its IUPAC name is 21-[9-[3-carbazol-9-yl-5-[2-phenyl-6-(10-thia-2-azapentacyclo[11.8.0.03,11.04,9.014,19]henicosa-1(13),2,4,6,8,11,14,16,18,20-decaen-12-yl)pyrimidin-4-yl]phenyl]carbazol-3-yl]-12-[3,5-di(carbazol-9-yl)phenyl]-10-thia-2-azapentacyclo[11.8.0.03,11.04,9.014,19]henicosa-1,3(11),4,6,8,12,14,16,18,20-decaene.

Molecular Properties

Compound Name21-[9-[3-carbazol-9-yl-5-[2-phenyl-6-(10-thia-2-azapentacyclo[11.8.0.03,11.04,9.014,19]henicosa-1(13),2,4,6,8,11,14,16,18,20-decaen-12-yl)pyrimidin-4-yl]phenyl]carbazol-3-yl]-12-[3,5-di(carbazol-9-yl)phenyl]-10-thia-2-azapentacyclo[11.8.0.03,11.04,9.014,19]henicosa-1,3(11),4,6,8,12,14,16,18,20-decaene
PubChem CID138661089
Molecular FormulaC108H62N8S2
Molecular Weight1535.87 g/mol
Exact Mass1534.45
IUPAC Name21-[9-[3-carbazol-9-yl-5-[2-phenyl-6-(10-thia-2-azapentacyclo[11.8.0.03,11.04,9.014,19]henicosa-1(13),2,4,6,8,11,14,16,18,20-decaen-12-yl)pyrimidin-4-yl]phenyl]carbazol-3-yl]-12-[3,5-di(carbazol-9-yl)phenyl]-10-thia-2-azapentacyclo[11.8.0.03,11.04,9.014,19]henicosa-1,3(11),4,6,8,12,14,16,18,20-decaene
SMILESc1ccc(-c2nc(-c3cc(-n4c5ccccc5c5ccccc54)cc(-n4c5ccccc5c5cc(-c6cc7ccccc7c7c(-c8cc(-n9c%10ccccc%10c%10ccccc%109)cc(-n9c%10ccccc%10c%10ccccc%109)c8)c8sc9ccccc9c8nc67)ccc54)c3)cc(-c3c4sc5ccccc5c4nc4ccc5ccccc5c34)n2)cc1
InChIInChI=1S/C108H62N8S2/c1-2-27-64(28-3-1)108-110-87(62-88(111-108)102-100-73-30-6-4-26-63(73)50-52-86(100)109-104-82-39-15-24-48-97(82)118-107(102)104)67-54-69(113-89-41-17-8-32-75(89)76-33-9-18-42-90(76)113)60-70(55-67)116-95-47-23-14-38-81(95)85-59-66(51-53-96(85)116)84-58-65-29-5-7-31-74(65)101-99(106-105(112-103(84)101)83-40-16-25-49-98(83)117-106)68-56-71(114-91-43-19-10-34-77(91)78-35-11-20-44-92(78)114)61-72(57-68)115-93-45-21-12-36-79(93)80-37-13-22-46-94(80)115/h1-62H
InChIKeyMOORKNYXRZRTIS-UHFFFAOYSA-N
XLogP29.34
TPSA71.28 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds9
Heavy Atoms118
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001535.87
LogP ≤ 529.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Analyze 21-[9-[3-carbazol-9-yl-5-[2-phenyl-6-(10-thia-2-azapentacyclo[11.8.0.03,11.04,9.014,19]henicosa-1(13),2,4,6,8,11,14,16,18,20-decaen-12-yl)pyrimidin-4-yl]phenyl]carbazol-3-yl]-12-[3,5-di(carbazol-9-yl)phenyl]-10-thia-2-azapentacyclo[11.8.0.03,11.04,9.014,19]henicosa-1,3(11),4,6,8,12,14,16,18,20-decaene with MolForge

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Related Compounds

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23-[4-(4-Fluorophenyl)quinazolin-2-yl]-3-thia-23-azahexacyclo[11.11.0.02,10.04,9.016,24.017,22]tetracosa-1(13),2(10),4,6,8,11,14,16(24),17,19,21-undecaene
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CID 121276730
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CID 121276732
3-[9-[4,6-Bis(8-fluorodibenzothiophen-2-yl)pyrimidin-2-yl]carbazol-2-yl]-9-phenylcarbazole
CID 121276733
3-[9-[4,6-Bis(6-fluorodibenzothiophen-4-yl)pyrimidin-2-yl]carbazol-2-yl]-9-phenylcarbazole
CID 121276738
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CID 121276744
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CID 121276745
5-Dibenzothiophen-3-yl-23-(2,6-diphenylpyrimidin-4-yl)-19-[4-(trifluoromethyl)phenyl]-23-azahexacyclo[12.11.0.02,7.08,13.016,24.017,22]pentacosa-1(25),2(7),3,5,8,10,12,14,16(24),17(22),18,20-dodecaene
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11-Dibenzothiophen-2-yl-23-(2,6-diphenylpyrimidin-4-yl)-19-[4-(trifluoromethyl)phenyl]-23-azahexacyclo[12.11.0.02,7.08,13.016,24.017,22]pentacosa-1(25),2,4,6,8(13),9,11,14,16(24),17(22),18,20-dodecaene
CID 121340770

Frequently Asked Questions

What is the IUPAC name of 21-[9-[3-carbazol-9-yl-5-[2-phenyl-6-(10-thia-2-azapentacyclo[11.8.0.03,11.04,9.014,19]henicosa-1(13),2,4,6,8,11,14,16,18,20-decaen-12-yl)pyrimidin-4-yl]phenyl]carbazol-3-yl]-12-[3,5-di(carbazol-9-yl)phenyl]-10-thia-2-azapentacyclo[11.8.0.03,11.04,9.014,19]henicosa-1,3(11),4,6,8,12,14,16,18,20-decaene?
The IUPAC name of 21-[9-[3-carbazol-9-yl-5-[2-phenyl-6-(10-thia-2-azapentacyclo[11.8.0.03,11.04,9.014,19]henicosa-1(13),2,4,6,8,11,14,16,18,20-decaen-12-yl)pyrimidin-4-yl]phenyl]carbazol-3-yl]-12-[3,5-di(carbazol-9-yl)phenyl]-10-thia-2-azapentacyclo[11.8.0.03,11.04,9.014,19]henicosa-1,3(11),4,6,8,12,14,16,18,20-decaene (CID 138661089) is 21-[9-[3-carbazol-9-yl-5-[2-phenyl-6-(10-thia-2-azapentacyclo[11.8.0.03,11.04,9.014,19]henicosa-1(13),2,4,6,8,11,14,16,18,20-decaen-12-yl)pyrimidin-4-yl]phenyl]carbazol-3-yl]-12-[3,5-di(carbazol-9-yl)phenyl]-10-thia-2-azapentacyclo[11.8.0.03,11.04,9.014,19]henicosa-1,3(11),4,6,8,12,14,16,18,20-decaene.
What is the SMILES notation for 21-[9-[3-carbazol-9-yl-5-[2-phenyl-6-(10-thia-2-azapentacyclo[11.8.0.03,11.04,9.014,19]henicosa-1(13),2,4,6,8,11,14,16,18,20-decaen-12-yl)pyrimidin-4-yl]phenyl]carbazol-3-yl]-12-[3,5-di(carbazol-9-yl)phenyl]-10-thia-2-azapentacyclo[11.8.0.03,11.04,9.014,19]henicosa-1,3(11),4,6,8,12,14,16,18,20-decaene?
The canonical SMILES for 21-[9-[3-carbazol-9-yl-5-[2-phenyl-6-(10-thia-2-azapentacyclo[11.8.0.03,11.04,9.014,19]henicosa-1(13),2,4,6,8,11,14,16,18,20-decaen-12-yl)pyrimidin-4-yl]phenyl]carbazol-3-yl]-12-[3,5-di(carbazol-9-yl)phenyl]-10-thia-2-azapentacyclo[11.8.0.03,11.04,9.014,19]henicosa-1,3(11),4,6,8,12,14,16,18,20-decaene is c1ccc(-c2nc(-c3cc(-n4c5ccccc5c5ccccc54)cc(-n4c5ccccc5c5cc(-c6cc7ccccc7c7c(-c8cc(-n9c%10ccccc%10c%10ccccc%109)cc(-n9c%10ccccc%10c%10ccccc%109)c8)c8sc9ccccc9c8nc67)ccc54)c3)cc(-c3c4sc5ccccc5c4nc4ccc5ccccc5c34)n2)cc1.
What is the InChIKey of 21-[9-[3-carbazol-9-yl-5-[2-phenyl-6-(10-thia-2-azapentacyclo[11.8.0.03,11.04,9.014,19]henicosa-1(13),2,4,6,8,11,14,16,18,20-decaen-12-yl)pyrimidin-4-yl]phenyl]carbazol-3-yl]-12-[3,5-di(carbazol-9-yl)phenyl]-10-thia-2-azapentacyclo[11.8.0.03,11.04,9.014,19]henicosa-1,3(11),4,6,8,12,14,16,18,20-decaene?
The InChIKey is MOORKNYXRZRTIS-UHFFFAOYSA-N. The full InChI is InChI=1S/C108H62N8S2/c1-2-27-64(28-3-1)108-110-87(62-88(111-108)102-100-73-30-6-4-26-63(73)50-52-86(100)109-104-82-39-15-24-48-97(82)118-107(102)104)67-54-69(113-89-41-17-8-32-75(89)76-33-9-18-42-90(76)113)60-70(55-67)116-95-47-23-14-38-81(95)85-59-66(51-53-96(85)116)84-58-65-29-5-7-31-74(65)101-99(106-105(112-103(84)101)83-40-16-25-49-98(83)117-106)68-56-71(114-91-43-19-10-34-77(91)78-35-11-20-44-92(78)114)61-72(57-68)115-93-45-21-12-36-79(93)80-37-13-22-46-94(80)115/h1-62H.
What are the key properties of 21-[9-[3-carbazol-9-yl-5-[2-phenyl-6-(10-thia-2-azapentacyclo[11.8.0.03,11.04,9.014,19]henicosa-1(13),2,4,6,8,11,14,16,18,20-decaen-12-yl)pyrimidin-4-yl]phenyl]carbazol-3-yl]-12-[3,5-di(carbazol-9-yl)phenyl]-10-thia-2-azapentacyclo[11.8.0.03,11.04,9.014,19]henicosa-1,3(11),4,6,8,12,14,16,18,20-decaene?
21-[9-[3-carbazol-9-yl-5-[2-phenyl-6-(10-thia-2-azapentacyclo[11.8.0.03,11.04,9.014,19]henicosa-1(13),2,4,6,8,11,14,16,18,20-decaen-12-yl)pyrimidin-4-yl]phenyl]carbazol-3-yl]-12-[3,5-di(carbazol-9-yl)phenyl]-10-thia-2-azapentacyclo[11.8.0.03,11.04,9.014,19]henicosa-1,3(11),4,6,8,12,14,16,18,20-decaene has a molecular weight of 1535.87 g/mol, XLogP of 29.34, 9 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 21-[9-[3-carbazol-9-yl-5-[2-phenyl-6-(10-thia-2-azapentacyclo[11.8.0.03,11.04,9.014,19]henicosa-1(13),2,4,6,8,11,14,16,18,20-decaen-12-yl)pyrimidin-4-yl]phenyl]carbazol-3-yl]-12-[3,5-di(carbazol-9-yl)phenyl]-10-thia-2-azapentacyclo[11.8.0.03,11.04,9.014,19]henicosa-1,3(11),4,6,8,12,14,16,18,20-decaene is sourced from PubChem (CID 138661089), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).