CID 101454266

C113H34N4S2 — CID 101454266

IUPAC—
SMILESC1=Cc2nc1c(-c1ccccc1)c1ccc([nH]1)c(-c1ccccc1)c1nc(c(-c3ccc(-c4ccc(-c5ccc(C6C78c9c%10c%11c%12c%13c%14c(c%15c%16c7c7c9c9c%17c%10c%10c%11c%11c%13c%13c%18c%14c%14c%15c%15c%16c%16c7c7c9c9c%17c%17c%10c%10c%11c%13c%11c%13c%18c%14c%14c%15c%15c%16c7c7c9c9c%17c%10c%11c%10c%13c%14c%15c7c9%10)C%1268)s5)s4)cc3)c3ccc([nH]3)c2-c2ccccc2)C=C1
InChIInChI=1S/C113H34N4S2/c1-4-10-33(11-5-1)49-37-20-22-39(114-37)50(34-12-6-2-7-13-34)41-24-26-43(116-41)52(44-27-25-42(117-44)51(35-14-8-3-9-15-35)40-23-21-38(49)115-40)36-18-16-32(17-19-36)45-28-29-46(118-45)47-30-31-48(119-47)111-112-107-99-91-81-71-63-55-53-54-57-61-59(55)67-75-69(61)79-73-65(57)66-58(54)62-60-56(53)64(63)72-78-68(60)76-70(62)80-74(66)84-83(73)93-87(79)97-89(75)95(85(91)77(67)71)103(107)105(97)109-101(93)102-94(84)88(80)98-90(76)96-86(78)92(82(72)81)100(99)108(112)104(96)106(98)110(102)113(109,111)112/h1-31,111,114,117H/b49-37-,49-38-,50-39-,50-41-,51-40-,51-42-,52-43-,52-44-
InChIKeyWTOYVLPPNLKYMS-QURNHSOUSA-N
MW1511.68 g/mol
LogP31.19
Rot. Bonds7

About CID 101454266

CID 101454266 (PubChem CID 101454266) has the molecular formula C113H34N4S2 and a molecular weight of 1511.68 g/mol.

Molecular Properties

Compound NameCID 101454266
PubChem CID101454266
Molecular FormulaC113H34N4S2
Molecular Weight1511.68 g/mol
Exact Mass1510.22
IUPAC Name—
SMILESC1=Cc2nc1c(-c1ccccc1)c1ccc([nH]1)c(-c1ccccc1)c1nc(c(-c3ccc(-c4ccc(-c5ccc(C6C78c9c%10c%11c%12c%13c%14c(c%15c%16c7c7c9c9c%17c%10c%10c%11c%11c%13c%13c%18c%14c%14c%15c%15c%16c%16c7c7c9c9c%17c%17c%10c%10c%11c%13c%11c%13c%18c%14c%14c%15c%15c%16c7c7c9c9c%17c%10c%11c%10c%13c%14c%15c7c9%10)C%1268)s5)s4)cc3)c3ccc([nH]3)c2-c2ccccc2)C=C1
InChIInChI=1S/C113H34N4S2/c1-4-10-33(11-5-1)49-37-20-22-39(114-37)50(34-12-6-2-7-13-34)41-24-26-43(116-41)52(44-27-25-42(117-44)51(35-14-8-3-9-15-35)40-23-21-38(49)115-40)36-18-16-32(17-19-36)45-28-29-46(118-45)47-30-31-48(119-47)111-112-107-99-91-81-71-63-55-53-54-57-61-59(55)67-75-69(61)79-73-65(57)66-58(54)62-60-56(53)64(63)72-78-68(60)76-70(62)80-74(66)84-83(73)93-87(79)97-89(75)95(85(91)77(67)71)103(107)105(97)109-101(93)102-94(84)88(80)98-90(76)96-86(78)92(82(72)81)100(99)108(112)104(96)106(98)110(102)113(109,111)112/h1-31,111,114,117H/b49-37-,49-38-,50-39-,50-41-,51-40-,51-42-,52-43-,52-44-
InChIKeyWTOYVLPPNLKYMS-QURNHSOUSA-N
XLogP31.19
TPSA57.36 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms119
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001511.68
LogP ≤ 531.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

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6,11,16,21-tetraphenyl-26,28-dithia-25,27,29-triazahexacyclo[20.2.1.12,5.17,10.112,15.117,20]nonacosa-1,3,5,7,9,11,13,15(27),16,18,20,22(25),23-tridecaene
CID 10509030
boric acid;manganese;5,10,15,20-tetraphenyl-21,23-dihydroporphyrin
CID 158544247
5,10,15-triphenyl-20-pyridin-4-yl-21,23-dihydroporphyrin
CID 135403354
(2R,3S)-5,10,15,20-tetraphenyl-2,3,21,23-tetrahydroporphyrin-2,3-diol
CID 136715659
5,10,15-triphenyl-20-[6-(10,15,20-triphenyl-21,23-dihydroporphyrin-5-yl)phenanthren-3-yl]-21,23-dihydroporphyrin
CID 101030343
5,10,15-tris(4-methylphenyl)-20-[4-[10,15,20-tris(4-methylphenyl)-21,23-dihydroporphyrin-5-yl]phenyl]-21,23-dihydroporphyrin
CID 102214852
4-(5,15-diphenyl-22,23-dihydro-21H-corrin-10-yl)benzoic acid
CID 136902021
10-[4-(7,12-diphenyl-16,17,18-triazatetracyclo[11.2.1.13,6.18,11]octadeca-1(15),2,4,6,8(17),9,11,13-octaen-2-yl)phenyl]-5,15-diphenyl-21,23-dihydroporphyrin
CID 101442381
5,10-diphenyl-15,20-dithiophen-2-yl-21,22-dihydroporphyrin
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Frequently Asked Questions

What is the IUPAC name of CID 101454266?
The IUPAC name of CID 101454266 (CID 101454266) is not available.
What is the SMILES notation for CID 101454266?
The canonical SMILES for CID 101454266 is C1=Cc2nc1c(-c1ccccc1)c1ccc([nH]1)c(-c1ccccc1)c1nc(c(-c3ccc(-c4ccc(-c5ccc(C6C78c9c%10c%11c%12c%13c%14c(c%15c%16c7c7c9c9c%17c%10c%10c%11c%11c%13c%13c%18c%14c%14c%15c%15c%16c%16c7c7c9c9c%17c%17c%10c%10c%11c%13c%11c%13c%18c%14c%14c%15c%15c%16c7c7c9c9c%17c%10c%11c%10c%13c%14c%15c7c9%10)C%1268)s5)s4)cc3)c3ccc([nH]3)c2-c2ccccc2)C=C1.
What is the InChIKey of CID 101454266?
The InChIKey is WTOYVLPPNLKYMS-QURNHSOUSA-N. The full InChI is InChI=1S/C113H34N4S2/c1-4-10-33(11-5-1)49-37-20-22-39(114-37)50(34-12-6-2-7-13-34)41-24-26-43(116-41)52(44-27-25-42(117-44)51(35-14-8-3-9-15-35)40-23-21-38(49)115-40)36-18-16-32(17-19-36)45-28-29-46(118-45)47-30-31-48(119-47)111-112-107-99-91-81-71-63-55-53-54-57-61-59(55)67-75-69(61)79-73-65(57)66-58(54)62-60-56(53)64(63)72-78-68(60)76-70(62)80-74(66)84-83(73)93-87(79)97-89(75)95(85(91)77(67)71)103(107)105(97)109-101(93)102-94(84)88(80)98-90(76)96-86(78)92(82(72)81)100(99)108(112)104(96)106(98)110(102)113(109,111)112/h1-31,111,114,117H/b49-37-,49-38-,50-39-,50-41-,51-40-,51-42-,52-43-,52-44-.
What are the key properties of CID 101454266?
CID 101454266 has a molecular weight of 1511.68 g/mol, XLogP of 31.19, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for CID 101454266 is sourced from PubChem (CID 101454266), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).