CID 159595496

C201H127N13 — CID 159595496

IUPAC—

SMILESc1ccc(-c2nc3cccc4c3n2-c2ccc(-c3cc5ccccc5c5ncccc35)cc2N4c2ccccc2)cc1.c1ccc(-c2nc3cccc4c3n2-c2ccc(-c3ccc5c(c3)C(c3ccccc3)(c3ccccc3)c3ccccc3-5)cc2N4c2ccccc2)cc1.c1ccc(-c2nc3cccc4c3n2-c2ccc(-c3ccc5c(c3)C3(c6ccccc6-5)c5ccccc5C5(c6ccccc6-c6ccccc65)c5ccccc53)cc2N4c2ccccc2)cc1.c1ccc(-c2nc3cccc4c3n2-c2ccc(-c3ccc5c(c3)C3(c6ccccc6-c6ccccc63)c3ccccc3-5)cc2N4c2ccccc2)cc1

InChIInChI=1S/C63H39N3.C50H31N3.C50H33N3.C38H24N4/c1-3-18-40(19-4-1)61-64-56-32-17-33-58-60(56)66(61)57-37-35-42(39-59(57)65(58)43-20-5-2-6-21-43)41-34-36-47-46-24-9-12-27-50(46)63(55(47)38-41)53-30-15-13-28-51(53)62(52-29-14-16-31-54(52)63)48-25-10-7-22-44(48)45-23-8-11-26-49(45)62;1-3-14-32(15-4-1)49-51-44-24-13-25-46-48(44)53(49)45-29-27-34(31-47(45)52(46)35-16-5-2-6-17-35)33-26-28-39-38-20-9-12-23-42(38)50(43(39)30-33)40-21-10-7-18-36(40)37-19-8-11-22-41(37)50;1-5-16-34(17-6-1)49-51-44-26-15-27-46-48(44)53(49)45-31-29-36(33-47(45)52(46)39-22-11-4-12-23-39)35-28-30-41-40-24-13-14-25-42(40)50(43(41)32-35,37-18-7-2-8-19-37)38-20-9-3-10-21-38;1-3-11-25(12-4-1)38-40-32-18-9-19-34-37(32)42(38)33-21-20-27(24-35(33)41(34)28-14-5-2-6-15-28)31-23-26-13-7-8-16-29(26)36-30(31)17-10-22-39-36/h1-39H;1-31H;1-33H;1-24H

InChIKeyMKUANGKMNWUBTP-UHFFFAOYSA-N

MW2724.32 g/mol

LogP50.02

Rot. Bonds14

About CID 159595496

CID 159595496 (PubChem CID 159595496) has the molecular formula C201H127N13 and a molecular weight of 2724.32 g/mol.

Molecular Properties

Compound Name	CID 159595496
PubChem CID	159595496
Molecular Formula	C201H127N13
Molecular Weight	2724.32 g/mol
Exact Mass	2722.03
IUPAC Name	—
SMILES	c1ccc(-c2nc3cccc4c3n2-c2ccc(-c3cc5ccccc5c5ncccc35)cc2N4c2ccccc2)cc1.c1ccc(-c2nc3cccc4c3n2-c2ccc(-c3ccc5c(c3)C(c3ccccc3)(c3ccccc3)c3ccccc3-5)cc2N4c2ccccc2)cc1.c1ccc(-c2nc3cccc4c3n2-c2ccc(-c3ccc5c(c3)C3(c6ccccc6-5)c5ccccc5C5(c6ccccc6-c6ccccc65)c5ccccc53)cc2N4c2ccccc2)cc1.c1ccc(-c2nc3cccc4c3n2-c2ccc(-c3ccc5c(c3)C3(c6ccccc6-c6ccccc63)c3ccccc3-5)cc2N4c2ccccc2)cc1
InChI	InChI=1S/C63H39N3.C50H31N3.C50H33N3.C38H24N4/c1-3-18-40(19-4-1)61-64-56-32-17-33-58-60(56)66(61)57-37-35-42(39-59(57)65(58)43-20-5-2-6-21-43)41-34-36-47-46-24-9-12-27-50(46)63(55(47)38-41)53-30-15-13-28-51(53)62(52-29-14-16-31-54(52)63)48-25-10-7-22-44(48)45-23-8-11-26-49(45)62;1-3-14-32(15-4-1)49-51-44-24-13-25-46-48(44)53(49)45-29-27-34(31-47(45)52(46)35-16-5-2-6-17-35)33-26-28-39-38-20-9-12-23-42(38)50(43(39)30-33)40-21-10-7-18-36(40)37-19-8-11-22-41(37)50;1-5-16-34(17-6-1)49-51-44-26-15-27-46-48(44)53(49)45-31-29-36(33-47(45)52(46)39-22-11-4-12-23-39)35-28-30-41-40-24-13-14-25-42(40)50(43(41)32-35,37-18-7-2-8-19-37)38-20-9-3-10-21-38;1-3-11-25(12-4-1)38-40-32-18-9-19-34-37(32)42(38)33-21-20-27(24-35(33)41(34)28-14-5-2-6-15-28)31-23-26-13-7-8-16-29(26)36-30(31)17-10-22-39-36/h1-39H;1-31H;1-33H;1-24H
InChIKey	MKUANGKMNWUBTP-UHFFFAOYSA-N
XLogP	50.02
TPSA	97.13 Å²
H-Bond Donors
H-Bond Acceptors	13
Rotatable Bonds	14
Heavy Atoms	214
Complexity	—

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2724.32
LogP ≤ 5	50.02
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

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

Related Compounds

Frequently Asked Questions

What is the IUPAC name of CID 159595496?

The IUPAC name of CID 159595496 (CID 159595496) is not available.

What is the SMILES notation for CID 159595496?

The canonical SMILES for CID 159595496 is c1ccc(-c2nc3cccc4c3n2-c2ccc(-c3cc5ccccc5c5ncccc35)cc2N4c2ccccc2)cc1.c1ccc(-c2nc3cccc4c3n2-c2ccc(-c3ccc5c(c3)C(c3ccccc3)(c3ccccc3)c3ccccc3-5)cc2N4c2ccccc2)cc1.c1ccc(-c2nc3cccc4c3n2-c2ccc(-c3ccc5c(c3)C3(c6ccccc6-5)c5ccccc5C5(c6ccccc6-c6ccccc65)c5ccccc53)cc2N4c2ccccc2)cc1.c1ccc(-c2nc3cccc4c3n2-c2ccc(-c3ccc5c(c3)C3(c6ccccc6-c6ccccc63)c3ccccc3-5)cc2N4c2ccccc2)cc1.

What is the InChIKey of CID 159595496?

The InChIKey is MKUANGKMNWUBTP-UHFFFAOYSA-N. The full InChI is InChI=1S/C63H39N3.C50H31N3.C50H33N3.C38H24N4/c1-3-18-40(19-4-1)61-64-56-32-17-33-58-60(56)66(61)57-37-35-42(39-59(57)65(58)43-20-5-2-6-21-43)41-34-36-47-46-24-9-12-27-50(46)63(55(47)38-41)53-30-15-13-28-51(53)62(52-29-14-16-31-54(52)63)48-25-10-7-22-44(48)45-23-8-11-26-49(45)62;1-3-14-32(15-4-1)49-51-44-24-13-25-46-48(44)53(49)45-29-27-34(31-47(45)52(46)35-16-5-2-6-17-35)33-26-28-39-38-20-9-12-23-42(38)50(43(39)30-33)40-21-10-7-18-36(40)37-19-8-11-22-41(37)50;1-5-16-34(17-6-1)49-51-44-26-15-27-46-48(44)53(49)45-31-29-36(33-47(45)52(46)39-22-11-4-12-23-39)35-28-30-41-40-24-13-14-25-42(40)50(43(41)32-35,37-18-7-2-8-19-37)38-20-9-3-10-21-38;1-3-11-25(12-4-1)38-40-32-18-9-19-34-37(32)42(38)33-21-20-27(24-35(33)41(34)28-14-5-2-6-15-28)31-23-26-13-7-8-16-29(26)36-30(31)17-10-22-39-36/h1-39H;1-31H;1-33H;1-24H.

What are the key properties of CID 159595496?

CID 159595496 has a molecular weight of 2724.32 g/mol, XLogP of 50.02, 14 rotatable bonds, 0 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for CID 159595496 is sourced from PubChem (CID 159595496), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).