CID 134943603

C100H20 — CID 134943603

IUPAC—
SMILESc1cc2c3ccc4c5ccc6c7ccc8c9ccc%10c1c1c2c2c%11c3c4c3c4c5c6c5c6c7c8c7c8c9c%10c9c1c1c%10c%12c%13c%14ccc%15c%16ccc%17c%18ccc%19c%20ccc%21c%22ccc%14c%14c%22c%22c%23c%21c%20c%20c%21c%19c%18c%18c%19c%17c%16c%16c(c%15%13)c%10c9c8c%16c%19c7c6c%18c%21c5c4c%20c%23c3c%11c%22c(c%14%12)c21
InChIInChI=1S/C100H20/c1-2-22-24-5-6-26-28-9-10-33-30-8-7-27-25-4-3-23-21(1)41-42(22)62-64-44(24)46(26)66-69-49(28)53(33)77-74-50(30)47(27)67-65-45(25)43(23)63-61(41)81-82(62)87-70-52-31-13-14-35-36-17-18-39-40-20-19-38-37-16-15-34-32-12-11-29(31)48-51(32)71-72-55(34)56(37)76-78-59(38)60(40)80-79-58(39)57(36)75-73(54(35)52)91(87)85(64)89(66)94(75)97(79)93(69)98(77)100(80)99(78)96(74)90(67)95(76)92(72)86(65)83(63)88(71)84(81)68(48)70/h1-20H
InChIKeyHPACMBAUJGJHPM-UHFFFAOYSA-N
MW1221.26 g/mol
LogP29.26
Rot. Bonds

About CID 134943603

CID 134943603 (PubChem CID 134943603) has the molecular formula C100H20 and a molecular weight of 1221.26 g/mol.

Molecular Properties

Compound NameCID 134943603
PubChem CID134943603
Molecular FormulaC100H20
Molecular Weight1221.26 g/mol
Exact Mass1220.16
IUPAC Name—
SMILESc1cc2c3ccc4c5ccc6c7ccc8c9ccc%10c1c1c2c2c%11c3c4c3c4c5c6c5c6c7c8c7c8c9c%10c9c1c1c%10c%12c%13c%14ccc%15c%16ccc%17c%18ccc%19c%20ccc%21c%22ccc%14c%14c%22c%22c%23c%21c%20c%20c%21c%19c%18c%18c%19c%17c%16c%16c(c%15%13)c%10c9c8c%16c%19c7c6c%18c%21c5c4c%20c%23c3c%11c%22c(c%14%12)c21
InChIInChI=1S/C100H20/c1-2-22-24-5-6-26-28-9-10-33-30-8-7-27-25-4-3-23-21(1)41-42(22)62-64-44(24)46(26)66-69-49(28)53(33)77-74-50(30)47(27)67-65-45(25)43(23)63-61(41)81-82(62)87-70-52-31-13-14-35-36-17-18-39-40-20-19-38-37-16-15-34-32-12-11-29(31)48-51(32)71-72-55(34)56(37)76-78-59(38)60(40)80-79-58(39)57(36)75-73(54(35)52)91(87)85(64)89(66)94(75)97(79)93(69)98(77)100(80)99(78)96(74)90(67)95(76)92(72)86(65)83(63)88(71)84(81)68(48)70/h1-20H
InChIKeyHPACMBAUJGJHPM-UHFFFAOYSA-N
XLogP29.26
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds
Heavy Atoms100
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001221.26
LogP ≤ 529.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Analyze CID 134943603 with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of CID 134943603?
The IUPAC name of CID 134943603 (CID 134943603) is not available.
What is the SMILES notation for CID 134943603?
The canonical SMILES for CID 134943603 is c1cc2c3ccc4c5ccc6c7ccc8c9ccc%10c1c1c2c2c%11c3c4c3c4c5c6c5c6c7c8c7c8c9c%10c9c1c1c%10c%12c%13c%14ccc%15c%16ccc%17c%18ccc%19c%20ccc%21c%22ccc%14c%14c%22c%22c%23c%21c%20c%20c%21c%19c%18c%18c%19c%17c%16c%16c(c%15%13)c%10c9c8c%16c%19c7c6c%18c%21c5c4c%20c%23c3c%11c%22c(c%14%12)c21.
What is the InChIKey of CID 134943603?
The InChIKey is HPACMBAUJGJHPM-UHFFFAOYSA-N. The full InChI is InChI=1S/C100H20/c1-2-22-24-5-6-26-28-9-10-33-30-8-7-27-25-4-3-23-21(1)41-42(22)62-64-44(24)46(26)66-69-49(28)53(33)77-74-50(30)47(27)67-65-45(25)43(23)63-61(41)81-82(62)87-70-52-31-13-14-35-36-17-18-39-40-20-19-38-37-16-15-34-32-12-11-29(31)48-51(32)71-72-55(34)56(37)76-78-59(38)60(40)80-79-58(39)57(36)75-73(54(35)52)91(87)85(64)89(66)94(75)97(79)93(69)98(77)100(80)99(78)96(74)90(67)95(76)92(72)86(65)83(63)88(71)84(81)68(48)70/h1-20H.
What are the key properties of CID 134943603?
CID 134943603 has a molecular weight of 1221.26 g/mol, XLogP of 29.26, 0 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for CID 134943603 is sourced from PubChem (CID 134943603), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).