CID 58142464

C44H30S4 — CID 58142464

IUPAC—
SMILESc1ccc(-c2c3cc4c(cc3c(-c3ccccc3)c3cc5c(cc23)C2(SCCS2)c2ccccc2-5)C2(SCCS2)c2ccccc2-4)cc1
InChIInChI=1S/C44H30S4/c1-3-11-27(12-4-1)41-33-23-31-29-15-7-9-17-37(29)44(47-21-22-48-44)40(31)26-36(33)42(28-13-5-2-6-14-28)34-24-32-30-16-8-10-18-38(30)43(45-19-20-46-43)39(32)25-35(34)41/h1-18,23-26H,19-22H2
InChIKeyAENORXBLDYPVEB-UHFFFAOYSA-N
MW686.99 g/mol
LogP12.65
Rot. Bonds2

About CID 58142464

CID 58142464 (PubChem CID 58142464) has the molecular formula C44H30S4 and a molecular weight of 686.99 g/mol.

Molecular Properties

Compound NameCID 58142464
PubChem CID58142464
Molecular FormulaC44H30S4
Molecular Weight686.99 g/mol
Exact Mass686.12
IUPAC Name—
SMILESc1ccc(-c2c3cc4c(cc3c(-c3ccccc3)c3cc5c(cc23)C2(SCCS2)c2ccccc2-5)C2(SCCS2)c2ccccc2-4)cc1
InChIInChI=1S/C44H30S4/c1-3-11-27(12-4-1)41-33-23-31-29-15-7-9-17-37(29)44(47-21-22-48-44)40(31)26-36(33)42(28-13-5-2-6-14-28)34-24-32-30-16-8-10-18-38(30)43(45-19-20-46-43)39(32)25-35(34)41/h1-18,23-26H,19-22H2
InChIKeyAENORXBLDYPVEB-UHFFFAOYSA-N
XLogP12.65
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500686.99
LogP ≤ 512.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

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Related Compounds

12,26-dimethyl-2,12,16,26-tetraphenylheptacyclo[15.11.0.03,15.05,13.06,11.019,27.020,25]octacosa-1,3,5(13),6,8,10,14,16,18,20,22,24,27-tridecaene
CID 58142476
14',21'-bis(3,5-diphenylphenyl)spiro[fluorene-9,10'-pentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(21),2,4,6,8,11,13,15,17,19-decaene]
CID 58175351
21-(7,10-diphenylfluoranthen-3-yl)-10,10-dimethyl-14-phenylpentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(21),2,4,6,8,11,13,15,17,19-decaene
CID 58175421
17-bromo-10,10-dimethyl-14,21-bis(4-phenylphenyl)pentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1,3(11),4,6,8,12,14,16,18,20-decaene
CID 58175387
21-fluoranthen-3-yl-10,10-dimethyl-14-phenylpentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(21),2,4,6,8,11,13,15,17,19-decaene
CID 58175506
10,10-dimethyl-17-naphthalen-2-yl-14,21-bis(4-phenylphenyl)pentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1,3(11),4,6,8,12,14,16,18,20-decaene
CID 58175422
23,23-diethyl-20-(10-phenylanthracen-9-yl)hexacyclo[12.11.0.02,7.08,13.016,24.017,22]pentacosa-1(25),2,4,6,8,10,12,14,16(24),17(22),18,20-dodecaene
CID 123175409
9-(9,9-dimethylfluoren-3-yl)-2,10-diphenylanthracene
CID 59195155
4-[16-(4-cyanophenyl)-12,12,20,20-tetramethyl-2-heptacyclo[15.11.0.03,15.05,13.06,11.019,27.021,26]octacosa-1,3,5(13),6,8,10,14,16,18,21,23,25,27-tridecaenyl]benzonitrile
CID 89024618
6,12-dimethyl-6,12-diphenyl-3-(10-phenylanthracen-9-yl)indeno[1,2-b]fluorene
CID 157142907
spiro[1,3-dithiolane-2,9'-thioxanthene]
CID 11066133
10,10,14-trimethyl-21-(3-phenylphenyl)pentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(21),2,4,6,8,11,13,15,17,19-decaene
CID 143953159

Frequently Asked Questions

What is the IUPAC name of CID 58142464?
The IUPAC name of CID 58142464 (CID 58142464) is not available.
What is the SMILES notation for CID 58142464?
The canonical SMILES for CID 58142464 is c1ccc(-c2c3cc4c(cc3c(-c3ccccc3)c3cc5c(cc23)C2(SCCS2)c2ccccc2-5)C2(SCCS2)c2ccccc2-4)cc1.
What is the InChIKey of CID 58142464?
The InChIKey is AENORXBLDYPVEB-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H30S4/c1-3-11-27(12-4-1)41-33-23-31-29-15-7-9-17-37(29)44(47-21-22-48-44)40(31)26-36(33)42(28-13-5-2-6-14-28)34-24-32-30-16-8-10-18-38(30)43(45-19-20-46-43)39(32)25-35(34)41/h1-18,23-26H,19-22H2.
What are the key properties of CID 58142464?
CID 58142464 has a molecular weight of 686.99 g/mol, XLogP of 12.65, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for CID 58142464 is sourced from PubChem (CID 58142464), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).