CID 158030330

C232H152N6OS — CID 158030330

IUPAC—
SMILESc1ccc2c(c1)-c1ccccc1C21c2ccccc2-n2c3ccccc3c3cccc1c32.c1ccc2c(c1)-c1ccccc1C21c2ccccc2C2(c3ccccc3-c3ccccc32)c2ccccc21.c1ccc2c(c1)-n1c3ccccc3c3cccc(c31)C21c2ccccc2C2(c3ccccc3-n3c4ccccc4c4cccc2c43)c2ccccc21.c1ccc2c(c1)Cc1ccccc1-2.c1ccc2c(c1)[nH]c1ccccc12.c1ccc2c(c1)c1ccccc1c1ccccc21.c1ccc2c(c1)ccc1[nH]c3ccccc3c12.c1ccc2c(c1)ccc1c3ccccc3[nH]c21.c1ccc2c(c1)ccc1ccccc12.c1ccc2c(c1)oc1ccccc12.c1ccc2c(c1)sc1ccccc12
InChIInChI=1S/C50H30N2.C38H24.C31H19N.C18H12.2C16H11N.C14H10.C13H10.C12H9N.C12H8O.C12H8S/c1-9-27-43-31(15-1)33-17-13-25-41-47(33)51(43)45-29-11-7-23-39(45)49(41)35-19-3-5-21-37(35)50(38-22-6-4-20-36(38)49)40-24-8-12-30-46(40)52-44-28-10-2-16-32(44)34-18-14-26-42(50)48(34)52;1-5-17-29-25(13-1)26-14-2-6-18-30(26)37(29)33-21-9-11-23-35(33)38(36-24-12-10-22-34(36)37)31-19-7-3-15-27(31)28-16-4-8-20-32(28)38;1-4-14-24-20(10-1)21-11-2-5-15-25(21)31(24)26-16-6-8-19-29(26)32-28-18-7-3-12-22(28)23-13-9-17-27(31)30(23)32;1-2-8-14-13(7-1)15-9-3-4-11-17(15)18-12-6-5-10-16(14)18;1-2-6-12-11(5-1)9-10-14-13-7-3-4-8-15(13)17-16(12)14;1-2-6-12-11(5-1)9-10-15-16(12)13-7-3-4-8-14(13)17-15;1-3-7-13-11(5-1)9-10-12-6-2-4-8-14(12)13;1-3-7-12-10(5-1)9-11-6-2-4-8-13(11)12;3*1-3-7-11-9(5-1)10-6-2-4-8-12(10)13-11/h1-30H;1-24H;1-19H;1-12H;2*1-10,17H;1-10H;1-8H,9H2;1-8,13H;2*1-8H
InChIKeyFHCIQDWJQWHWCB-UHFFFAOYSA-N
MW3071.88 g/mol
LogP60.08
Rot. Bonds

About CID 158030330

CID 158030330 (PubChem CID 158030330) has the molecular formula C232H152N6OS and a molecular weight of 3071.88 g/mol.

Molecular Properties

Compound NameCID 158030330
PubChem CID158030330
Molecular FormulaC232H152N6OS
Molecular Weight3071.88 g/mol
Exact Mass3069.17
IUPAC Name—
SMILESc1ccc2c(c1)-c1ccccc1C21c2ccccc2-n2c3ccccc3c3cccc1c32.c1ccc2c(c1)-c1ccccc1C21c2ccccc2C2(c3ccccc3-c3ccccc32)c2ccccc21.c1ccc2c(c1)-n1c3ccccc3c3cccc(c31)C21c2ccccc2C2(c3ccccc3-n3c4ccccc4c4cccc2c43)c2ccccc21.c1ccc2c(c1)Cc1ccccc1-2.c1ccc2c(c1)[nH]c1ccccc12.c1ccc2c(c1)c1ccccc1c1ccccc21.c1ccc2c(c1)ccc1[nH]c3ccccc3c12.c1ccc2c(c1)ccc1c3ccccc3[nH]c21.c1ccc2c(c1)ccc1ccccc12.c1ccc2c(c1)oc1ccccc12.c1ccc2c(c1)sc1ccccc12
InChIInChI=1S/C50H30N2.C38H24.C31H19N.C18H12.2C16H11N.C14H10.C13H10.C12H9N.C12H8O.C12H8S/c1-9-27-43-31(15-1)33-17-13-25-41-47(33)51(43)45-29-11-7-23-39(45)49(41)35-19-3-5-21-37(35)50(38-22-6-4-20-36(38)49)40-24-8-12-30-46(40)52-44-28-10-2-16-32(44)34-18-14-26-42(50)48(34)52;1-5-17-29-25(13-1)26-14-2-6-18-30(26)37(29)33-21-9-11-23-35(33)38(36-24-12-10-22-34(36)37)31-19-7-3-15-27(31)28-16-4-8-20-32(28)38;1-4-14-24-20(10-1)21-11-2-5-15-25(21)31(24)26-16-6-8-19-29(26)32-28-18-7-3-12-22(28)23-13-9-17-27(31)30(23)32;1-2-8-14-13(7-1)15-9-3-4-11-17(15)18-12-6-5-10-16(14)18;1-2-6-12-11(5-1)9-10-14-13-7-3-4-8-15(13)17-16(12)14;1-2-6-12-11(5-1)9-10-15-16(12)13-7-3-4-8-14(13)17-15;1-3-7-13-11(5-1)9-10-12-6-2-4-8-14(12)13;1-3-7-12-10(5-1)9-11-6-2-4-8-13(11)12;3*1-3-7-11-9(5-1)10-6-2-4-8-12(10)13-11/h1-30H;1-24H;1-19H;1-12H;2*1-10,17H;1-10H;1-8H,9H2;1-8,13H;2*1-8H
InChIKeyFHCIQDWJQWHWCB-UHFFFAOYSA-N
XLogP60.08
TPSA75.30 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds
Heavy Atoms240
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5003071.88
LogP ≤ 560.08
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of CID 158030330?
The IUPAC name of CID 158030330 (CID 158030330) is not available.
What is the SMILES notation for CID 158030330?
The canonical SMILES for CID 158030330 is c1ccc2c(c1)-c1ccccc1C21c2ccccc2-n2c3ccccc3c3cccc1c32.c1ccc2c(c1)-c1ccccc1C21c2ccccc2C2(c3ccccc3-c3ccccc32)c2ccccc21.c1ccc2c(c1)-n1c3ccccc3c3cccc(c31)C21c2ccccc2C2(c3ccccc3-n3c4ccccc4c4cccc2c43)c2ccccc21.c1ccc2c(c1)Cc1ccccc1-2.c1ccc2c(c1)[nH]c1ccccc12.c1ccc2c(c1)c1ccccc1c1ccccc21.c1ccc2c(c1)ccc1[nH]c3ccccc3c12.c1ccc2c(c1)ccc1c3ccccc3[nH]c21.c1ccc2c(c1)ccc1ccccc12.c1ccc2c(c1)oc1ccccc12.c1ccc2c(c1)sc1ccccc12.
What is the InChIKey of CID 158030330?
The InChIKey is FHCIQDWJQWHWCB-UHFFFAOYSA-N. The full InChI is InChI=1S/C50H30N2.C38H24.C31H19N.C18H12.2C16H11N.C14H10.C13H10.C12H9N.C12H8O.C12H8S/c1-9-27-43-31(15-1)33-17-13-25-41-47(33)51(43)45-29-11-7-23-39(45)49(41)35-19-3-5-21-37(35)50(38-22-6-4-20-36(38)49)40-24-8-12-30-46(40)52-44-28-10-2-16-32(44)34-18-14-26-42(50)48(34)52;1-5-17-29-25(13-1)26-14-2-6-18-30(26)37(29)33-21-9-11-23-35(33)38(36-24-12-10-22-34(36)37)31-19-7-3-15-27(31)28-16-4-8-20-32(28)38;1-4-14-24-20(10-1)21-11-2-5-15-25(21)31(24)26-16-6-8-19-29(26)32-28-18-7-3-12-22(28)23-13-9-17-27(31)30(23)32;1-2-8-14-13(7-1)15-9-3-4-11-17(15)18-12-6-5-10-16(14)18;1-2-6-12-11(5-1)9-10-14-13-7-3-4-8-15(13)17-16(12)14;1-2-6-12-11(5-1)9-10-15-16(12)13-7-3-4-8-14(13)17-15;1-3-7-13-11(5-1)9-10-12-6-2-4-8-14(12)13;1-3-7-12-10(5-1)9-11-6-2-4-8-13(11)12;3*1-3-7-11-9(5-1)10-6-2-4-8-12(10)13-11/h1-30H;1-24H;1-19H;1-12H;2*1-10,17H;1-10H;1-8H,9H2;1-8,13H;2*1-8H.
What are the key properties of CID 158030330?
CID 158030330 has a molecular weight of 3071.88 g/mol, XLogP of 60.08, 0 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for CID 158030330 is sourced from PubChem (CID 158030330), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).