CID 174066150

C72H38B10N2S2 — CID 174066150

IUPAC—
SMILES[B]c1c([B])c([B])c(-c2cc(S(c3ccccc3)(c3ccccc3)c3ccccc3)cc(-c3c([B])c([B])c([B])c([B])c3[B])c2-n2c3ccccc3c3cc(-n4c5ccccc5c5cccc(-c6cccc7sc8ccccc8c67)c54)ccc32)c([B])c1[B]
InChIInChI=1S/C72H38B10N2S2/c73-61-59(62(74)66(78)69(81)65(61)77)51-37-43(86(40-18-4-1-5-19-40,41-20-6-2-7-21-41)42-22-8-3-9-23-42)38-52(60-63(75)67(79)70(82)68(80)64(60)76)72(51)84-54-31-14-11-25-45(54)50-36-39(34-35-55(50)84)83-53-30-13-10-24-44(53)47-28-16-29-48(71(47)83)46-27-17-33-57-58(46)49-26-12-15-32-56(49)85-57/h1-38H
InChIKeyHTWFOUYYWFBKOZ-UHFFFAOYSA-N
MW1103.36 g/mol
LogP8.53
Rot. Bonds9

About CID 174066150

CID 174066150 (PubChem CID 174066150) has the molecular formula C72H38B10N2S2 and a molecular weight of 1103.36 g/mol.

Molecular Properties

Compound NameCID 174066150
PubChem CID174066150
Molecular FormulaC72H38B10N2S2
Molecular Weight1103.36 g/mol
Exact Mass1104.34
IUPAC Name—
SMILES[B]c1c([B])c([B])c(-c2cc(S(c3ccccc3)(c3ccccc3)c3ccccc3)cc(-c3c([B])c([B])c([B])c([B])c3[B])c2-n2c3ccccc3c3cc(-n4c5ccccc5c5cccc(-c6cccc7sc8ccccc8c67)c54)ccc32)c([B])c1[B]
InChIInChI=1S/C72H38B10N2S2/c73-61-59(62(74)66(78)69(81)65(61)77)51-37-43(86(40-18-4-1-5-19-40,41-20-6-2-7-21-41)42-22-8-3-9-23-42)38-52(60-63(75)67(79)70(82)68(80)64(60)76)72(51)84-54-31-14-11-25-45(54)50-36-39(34-35-55(50)84)83-53-30-13-10-24-44(53)47-28-16-29-48(71(47)83)46-27-17-33-57-58(46)49-26-12-15-32-56(49)85-57/h1-38H
InChIKeyHTWFOUYYWFBKOZ-UHFFFAOYSA-N
XLogP8.53
TPSA9.86 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms86
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001103.36
LogP ≤ 58.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

CID 174066161
CID 174066161
[4-[3-(1-dibenzothiophen-1-ylcarbazol-9-yl)carbazol-9-yl]-3,5-diphenylphenyl]-triphenylsilane
CID 168762399
1-dibenzothiophen-1-yl-9-phenylcarbazole
CID 137466628
CID 174065948
CID 174065948
CID 174065932
CID 174065932
diphenyl-(9-phenylcarbazol-3-yl)-[4-(9-thia-14-azapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaen-14-yl)phenyl]-λ4-sulfane
CID 170248955
CID 174096976
CID 174096976
3-carbazol-9-yl-9-[2,6-di(dibenzothiophen-2-yl)phenyl]carbazole
CID 164733108
3,7-di(carbazol-9-yl)-11-dibenzothiophen-1-yl-10-phenylindolo[1,2-a]benzimidazole
CID 139407574
CID 174151035
CID 174151035
5-[4-[4,6-bis(9-phenylcarbazol-1-yl)-1,3,5-triazin-2-yl]-3-dibenzothiophen-1-ylphenyl]benzo[b]carbazole
CID 155430597
9-(9-phenylcarbazol-3-yl)-24-thia-9-azahexacyclo[15.7.0.02,10.03,8.011,16.018,23]tetracosa-1(17),2(10),3,5,7,11,13,15,18,20,22-undecaene
CID 118503172

Frequently Asked Questions

What is the IUPAC name of CID 174066150?
The IUPAC name of CID 174066150 (CID 174066150) is not available.
What is the SMILES notation for CID 174066150?
The canonical SMILES for CID 174066150 is [B]c1c([B])c([B])c(-c2cc(S(c3ccccc3)(c3ccccc3)c3ccccc3)cc(-c3c([B])c([B])c([B])c([B])c3[B])c2-n2c3ccccc3c3cc(-n4c5ccccc5c5cccc(-c6cccc7sc8ccccc8c67)c54)ccc32)c([B])c1[B].
What is the InChIKey of CID 174066150?
The InChIKey is HTWFOUYYWFBKOZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C72H38B10N2S2/c73-61-59(62(74)66(78)69(81)65(61)77)51-37-43(86(40-18-4-1-5-19-40,41-20-6-2-7-21-41)42-22-8-3-9-23-42)38-52(60-63(75)67(79)70(82)68(80)64(60)76)72(51)84-54-31-14-11-25-45(54)50-36-39(34-35-55(50)84)83-53-30-13-10-24-44(53)47-28-16-29-48(71(47)83)46-27-17-33-57-58(46)49-26-12-15-32-56(49)85-57/h1-38H.
What are the key properties of CID 174066150?
CID 174066150 has a molecular weight of 1103.36 g/mol, XLogP of 8.53, 9 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for CID 174066150 is sourced from PubChem (CID 174066150), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).