CID 156681724

C62H33Se2 — CID 156681724

IUPAC—
SMILES[Se]c1ccccc1-c1ccccc1-c1c2c(cc3c1ccc1c4cc5c(c(-c6cccc7[se]c8ccccc8c67)c4ccc31)-c1cccc3cccc-5c13)-c1cccc3cccc-2c13
InChIInChI=1S/C62H33Se2/c63-53-25-5-3-17-39(53)36-16-1-2-18-40(36)59-43-30-28-38-37(49(43)32-51-41-20-7-12-34-14-9-22-46(56(34)41)61(51)59)29-31-44-50(38)33-52-42-21-8-13-35-15-10-23-47(57(35)42)62(52)60(44)48-24-11-27-55-58(48)45-19-4-6-26-54(45)64-55/h1-33H
InChIKeyMINNAWYCRJBKDK-UHFFFAOYSA-N
MW935.87 g/mol
LogP15.91
Rot. Bonds3

About CID 156681724

CID 156681724 (PubChem CID 156681724) has the molecular formula C62H33Se2 and a molecular weight of 935.87 g/mol.

Molecular Properties

Compound NameCID 156681724
PubChem CID156681724
Molecular FormulaC62H33Se2
Molecular Weight935.87 g/mol
Exact Mass937.09
IUPAC Name—
SMILES[Se]c1ccccc1-c1ccccc1-c1c2c(cc3c1ccc1c4cc5c(c(-c6cccc7[se]c8ccccc8c67)c4ccc31)-c1cccc3cccc-5c13)-c1cccc3cccc-2c13
InChIInChI=1S/C62H33Se2/c63-53-25-5-3-17-39(53)36-16-1-2-18-40(36)59-43-30-28-38-37(49(43)32-51-41-20-7-12-34-14-9-22-46(56(34)41)61(51)59)29-31-44-50(38)33-52-42-21-8-13-35-15-10-23-47(57(35)42)62(52)60(44)48-24-11-27-55-58(48)45-19-4-6-26-54(45)64-55/h1-33H
InChIKeyMINNAWYCRJBKDK-UHFFFAOYSA-N
XLogP15.91
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds3
Heavy Atoms64
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500935.87
LogP ≤ 515.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Related Compounds

4-(27-dibenzoselenophen-4-yl-9-decacyclo[27.7.1.111,15.02,28.04,26.05,23.08,22.010,20.033,37.019,38]octatriaconta-1(36),2,4(26),5(23),6,8(22),9,11,13,15(38),16,18,20,24,27,29,31,33(37),34-nonadecaenyl)dibenzoselenophene
CID 156681718
3-naphthalen-1-yl-1,2-bis(2-naphthalen-1-ylphenyl)chrysene
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octacyclo[19.10.1.02,19.05,18.06,11.012,17.025,32.026,31]dotriaconta-1(32),2(19),3,5(18),6,8,10,12,14,16,20,22,24,26,28,30-hexadecaene
CID 139946483
hexacyclo[11.10.1.02,11.05,10.014,19.020,24]tetracosa-1,3,5,7,9,11,13(24),14,16,18,20,22-dodecaene;hexacyclo[11.10.1.03,8.09,24.014,23.015,20]tetracosa-1,3,5,7,9(24),10,12,14(23),15,17,19,21-dodecaene;hexacyclo[11.10.1.03,8.09,24.014,23.016,21]tetracosa-1,3,5,7,9(24),10,12,14,16,18,20,22-dodecaene;hexacyclo[14.7.1.02,15.03,8.09,14.020,24]tetracosa-1(23),2(15),3,5,7,9,11,13,16,18,20(24),21-dodecaene;pentacyclo[10.7.1.02,7.08,20.013,18]icosa-1(19),2(7),3,5,8(20),9,11,13,15,17-decaene;pentacyclo[10.7.1.02,11.03,8.016,20]icosa-1(19),2(11),3,5,7,9,12,14,16(20),17-decaene;triphenylene
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16,31-diphenyl-7,38-bis(2-phenylphenyl)tridecacyclo[25.17.2.22,5.03,23.04,20.06,19.08,17.010,15.024,45.028,41.030,39.032,37.042,46]octatetraconta-1(44),2(48),3(23),4(20),5(47),6,8,10,12,14,16,18,21,24(45),25,27(46),28,30,32,34,36,38,40,42-tetracosaene
CID 21022521
ethane;fluoranthene;triphenylene
CID 160720447
19-fluoranthen-8-yl-3,10-diphenylheptacyclo[14.11.1.02,11.04,9.012,28.017,26.020,25]octacosa-1(28),2,4,6,8,10,12,14,16,18,20,22,24,26-tetradecaene
CID 58454238
7,8-dimethylfluoranthene;8,9-dimethylfluoranthene;1,2-dimethyltriphenylene;2,3-dimethyltriphenylene
CID 159930088
decacyclo[22.9.2.17,11.02,20.04,18.06,16.021,34.025,30.031,35.015,36]hexatriaconta-1(34),2,4,6(16),7,9,11(36),12,14,17,19,21,23,25,27,29,31(35),32-octadecaene
CID 150178057
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CID 59330314
octacyclo[22.12.0.02,7.08,17.010,15.018,23.025,30.031,36]hexatriaconta-1(24),2,4,6,8,10,12,14,16,18,20,22,25,27,29,31,33,35-octadecaene
CID 162413036
3,14-di(phenanthren-9-yl)heptacyclo[14.11.1.02,15.04,13.06,11.018,23.024,28]octacosa-1(27),2,4,6,8,10,12,14,16,18,20,22,24(28),25-tetradecaene
CID 58479839

Frequently Asked Questions

What is the IUPAC name of CID 156681724?
The IUPAC name of CID 156681724 (CID 156681724) is not available.
What is the SMILES notation for CID 156681724?
The canonical SMILES for CID 156681724 is [Se]c1ccccc1-c1ccccc1-c1c2c(cc3c1ccc1c4cc5c(c(-c6cccc7[se]c8ccccc8c67)c4ccc31)-c1cccc3cccc-5c13)-c1cccc3cccc-2c13.
What is the InChIKey of CID 156681724?
The InChIKey is MINNAWYCRJBKDK-UHFFFAOYSA-N. The full InChI is InChI=1S/C62H33Se2/c63-53-25-5-3-17-39(53)36-16-1-2-18-40(36)59-43-30-28-38-37(49(43)32-51-41-20-7-12-34-14-9-22-46(56(34)41)61(51)59)29-31-44-50(38)33-52-42-21-8-13-35-15-10-23-47(57(35)42)62(52)60(44)48-24-11-27-55-58(48)45-19-4-6-26-54(45)64-55/h1-33H.
What are the key properties of CID 156681724?
CID 156681724 has a molecular weight of 935.87 g/mol, XLogP of 15.91, 3 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for CID 156681724 is sourced from PubChem (CID 156681724), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).