CID 146251624

C123H78N4 — CID 146251624

IUPAC—
SMILESCC1(C)c2cc(-c3cccc(-c4cc(-c5ccc(-c6ccccc6)cc5)nc(-c5ccc6c(c5)C5(c7ccccc7-6)c6ccccc6C6(c7ccccc7-c7ccccc76)c6ccccc65)n4)c3)ccc2-c2ccc(-c3cc(-c4ccccc4)nc(-c4ccc5c(c4)C4(c6ccccc6-5)c5ccccc5C5(c6ccccc6-c6ccccc65)c5ccccc54)n3)cc21
InChIInChI=1S/C123H78N4/c1-119(2)109-69-80(60-64-91(109)92-65-61-82(70-110(92)119)116-73-113(77-32-7-4-8-33-77)124-117(127-116)83-62-66-93-89-40-13-19-46-99(89)122(111(93)71-83)105-52-25-21-48-101(105)120(102-49-22-26-53-106(102)122)95-42-15-9-36-85(95)86-37-10-16-43-96(86)120)79-34-29-35-81(68-79)115-74-114(78-58-56-76(57-59-78)75-30-5-3-6-31-75)125-118(126-115)84-63-67-94-90-41-14-20-47-100(90)123(112(94)72-84)107-54-27-23-50-103(107)121(104-51-24-28-55-108(104)123)97-44-17-11-38-87(97)88-39-12-18-45-98(88)121/h3-74H,1-2H3
InChIKeyVSULWWBBZLRWAR-UHFFFAOYSA-N
MW1612.00 g/mol
LogP28.99
Rot. Bonds8

About CID 146251624

CID 146251624 (PubChem CID 146251624) has the molecular formula C123H78N4 and a molecular weight of 1612.00 g/mol.

Molecular Properties

Compound NameCID 146251624
PubChem CID146251624
Molecular FormulaC123H78N4
Molecular Weight1612.00 g/mol
Exact Mass1610.62
IUPAC Name—
SMILESCC1(C)c2cc(-c3cccc(-c4cc(-c5ccc(-c6ccccc6)cc5)nc(-c5ccc6c(c5)C5(c7ccccc7-6)c6ccccc6C6(c7ccccc7-c7ccccc76)c6ccccc65)n4)c3)ccc2-c2ccc(-c3cc(-c4ccccc4)nc(-c4ccc5c(c4)C4(c6ccccc6-5)c5ccccc5C5(c6ccccc6-c6ccccc65)c5ccccc54)n3)cc21
InChIInChI=1S/C123H78N4/c1-119(2)109-69-80(60-64-91(109)92-65-61-82(70-110(92)119)116-73-113(77-32-7-4-8-33-77)124-117(127-116)83-62-66-93-89-40-13-19-46-99(89)122(111(93)71-83)105-52-25-21-48-101(105)120(102-49-22-26-53-106(102)122)95-42-15-9-36-85(95)86-37-10-16-43-96(86)120)79-34-29-35-81(68-79)115-74-114(78-58-56-76(57-59-78)75-30-5-3-6-31-75)125-118(126-115)84-63-67-94-90-41-14-20-47-100(90)123(112(94)72-84)107-54-27-23-50-103(107)121(104-51-24-28-55-108(104)123)97-44-17-11-38-87(97)88-39-12-18-45-98(88)121/h3-74H,1-2H3
InChIKeyVSULWWBBZLRWAR-UHFFFAOYSA-N
XLogP28.99
TPSA51.56 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms127
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001612.00
LogP ≤ 528.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of CID 146251624?
The IUPAC name of CID 146251624 (CID 146251624) is not available.
What is the SMILES notation for CID 146251624?
The canonical SMILES for CID 146251624 is CC1(C)c2cc(-c3cccc(-c4cc(-c5ccc(-c6ccccc6)cc5)nc(-c5ccc6c(c5)C5(c7ccccc7-6)c6ccccc6C6(c7ccccc7-c7ccccc76)c6ccccc65)n4)c3)ccc2-c2ccc(-c3cc(-c4ccccc4)nc(-c4ccc5c(c4)C4(c6ccccc6-5)c5ccccc5C5(c6ccccc6-c6ccccc65)c5ccccc54)n3)cc21.
What is the InChIKey of CID 146251624?
The InChIKey is VSULWWBBZLRWAR-UHFFFAOYSA-N. The full InChI is InChI=1S/C123H78N4/c1-119(2)109-69-80(60-64-91(109)92-65-61-82(70-110(92)119)116-73-113(77-32-7-4-8-33-77)124-117(127-116)83-62-66-93-89-40-13-19-46-99(89)122(111(93)71-83)105-52-25-21-48-101(105)120(102-49-22-26-53-106(102)122)95-42-15-9-36-85(95)86-37-10-16-43-96(86)120)79-34-29-35-81(68-79)115-74-114(78-58-56-76(57-59-78)75-30-5-3-6-31-75)125-118(126-115)84-63-67-94-90-41-14-20-47-100(90)123(112(94)72-84)107-54-27-23-50-103(107)121(104-51-24-28-55-108(104)123)97-44-17-11-38-87(97)88-39-12-18-45-98(88)121/h3-74H,1-2H3.
What are the key properties of CID 146251624?
CID 146251624 has a molecular weight of 1612.00 g/mol, XLogP of 28.99, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for CID 146251624 is sourced from PubChem (CID 146251624), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).