CID 160503781

C186H226BBr3FN6O6S13Sn2 — CID 160503781

IUPAC—

SMILESC.C.C.CCCCC(CC)Cc1cc(C=C2C(=O)c3ccccc3C2=O)sc1Br.CCCCC(CC)Cc1cc(C=O)sc1Br.CCCCC(CC)Cc1ccc(-c2c3cc([Sn](C)(C)C)sc3c(-c3ccc(CC(CC)CCCC)s3)c3cc([Sn](C)(C)C)sc23)s1.CCCCC(CC)Cc1ccsc1Br.F.[2H][B][3H].[C-]#[N+]/C(C#N)=C1/CC(=O)c2ccccc21.[C-]#[N+]/C(C#N)=C1\C(=Cc2cc(CC(CC)CCCC)c(-c3cc4c(-c5ccc(CC(CC)CCCC)s5)c5sc(-c6sc(C=C7C(=O)c8ccccc8/C7=C(/C#N)[N+]#[C-])cc6CC(CC)CCCC)cc5c(-c5ccc(CC(CC)CCCC)s5)c4s3)s2)C(=O)c2ccccc21

InChIInChI=1S/C84H86N4O2S6.C34H40S4.C22H23BrO2S.C13H19BrOS.C12H19BrS.C12H6N2O.3CH4.6CH3.BH2.FH.2Sn/c1-11-19-27-51(15-5)39-55-43-59(45-65-75(69(49-85)87-9)61-31-23-25-33-63(61)79(65)89)93-81(55)73-47-67-77(71-37-35-57(91-71)41-53(17-7)29-21-13-3)84-68(78(83(67)95-73)72-38-36-58(92-72)42-54(18-8)30-22-14-4)48-74(96-84)82-56(40-52(16-6)28-20-12-2)44-60(94-82)46-66-76(70(50-86)88-10)62-32-24-26-34-64(62)80(66)90;1-5-9-11-23(7-3)21-25-13-15-29(37-25)31-27-17-19-36-34(27)32(28-18-20-35-33(28)31)30-16-14-26(38-30)22-24(8-4)12-10-6-2;1-3-5-8-14(4-2)11-15-12-16(26-22(15)23)13-19-20(24)17-9-6-7-10-18(17)21(19)25;1-3-5-6-10(4-2)7-11-8-12(9-15)16-13(11)14;1-3-5-6-10(4-2)9-11-7-8-14-12(11)13;1-14-11(7-13)10-6-12(15)9-5-3-2-4-8(9)10;;;;;;;;;;;;;/h23-26,31-38,43-48,51-54H,11-22,27-30,39-42H2,1-8H3;13-18,23-24H,5-12,21-22H2,1-4H3;6-7,9-10,12-14H,3-5,8,11H2,1-2H3;8-10H,3-7H2,1-2H3;7-8,10H,3-6,9H2,1-2H3;2-5H,6H2;3*1H4;6*1H3;1H2;1H;;/b65-45?,66-46?,75-69-,76-70+;;;;;11-10-;;;;;;;;;;;;;/i;;;;;;;;;;;;;;;1TD;;;

InChIKeyPTWUODPMDZNKNW-HUBUOSCTSA-N

MW3568.72 g/mol

LogP61.77

Rot. Bonds66

About CID 160503781

CID 160503781 (PubChem CID 160503781) has the molecular formula C186H226BBr3FN6O6S13Sn2 and a molecular weight of 3568.72 g/mol.

Molecular Properties

Compound Name	CID 160503781
PubChem CID	160503781
Molecular Formula	C186H226BBr3FN6O6S13Sn2
Molecular Weight	3568.72 g/mol
Exact Mass	3564.97
IUPAC Name	—
SMILES	C.C.C.CCCCC(CC)Cc1cc(C=C2C(=O)c3ccccc3C2=O)sc1Br.CCCCC(CC)Cc1cc(C=O)sc1Br.CCCCC(CC)Cc1ccc(-c2c3cc([Sn](C)(C)C)sc3c(-c3ccc(CC(CC)CCCC)s3)c3cc([Sn](C)(C)C)sc23)s1.CCCCC(CC)Cc1ccsc1Br.F.[2H][B][3H].[C-]#[N+]/C(C#N)=C1/CC(=O)c2ccccc21.[C-]#[N+]/C(C#N)=C1\C(=Cc2cc(CC(CC)CCCC)c(-c3cc4c(-c5ccc(CC(CC)CCCC)s5)c5sc(-c6sc(C=C7C(=O)c8ccccc8/C7=C(/C#N)[N+]#[C-])cc6CC(CC)CCCC)cc5c(-c5ccc(CC(CC)CCCC)s5)c4s3)s2)C(=O)c2ccccc21
InChI	InChI=1S/C84H86N4O2S6.C34H40S4.C22H23BrO2S.C13H19BrOS.C12H19BrS.C12H6N2O.3CH4.6CH3.BH2.FH.2Sn/c1-11-19-27-51(15-5)39-55-43-59(45-65-75(69(49-85)87-9)61-31-23-25-33-63(61)79(65)89)93-81(55)73-47-67-77(71-37-35-57(91-71)41-53(17-7)29-21-13-3)84-68(78(83(67)95-73)72-38-36-58(92-72)42-54(18-8)30-22-14-4)48-74(96-84)82-56(40-52(16-6)28-20-12-2)44-60(94-82)46-66-76(70(50-86)88-10)62-32-24-26-34-64(62)80(66)90;1-5-9-11-23(7-3)21-25-13-15-29(37-25)31-27-17-19-36-34(27)32(28-18-20-35-33(28)31)30-16-14-26(38-30)22-24(8-4)12-10-6-2;1-3-5-8-14(4-2)11-15-12-16(26-22(15)23)13-19-20(24)17-9-6-7-10-18(17)21(19)25;1-3-5-6-10(4-2)7-11-8-12(9-15)16-13(11)14;1-3-5-6-10(4-2)9-11-7-8-14-12(11)13;1-14-11(7-13)10-6-12(15)9-5-3-2-4-8(9)10;;;;;;;;;;;;;/h23-26,31-38,43-48,51-54H,11-22,27-30,39-42H2,1-8H3;13-18,23-24H,5-12,21-22H2,1-4H3;6-7,9-10,12-14H,3-5,8,11H2,1-2H3;8-10H,3-7H2,1-2H3;7-8,10H,3-6,9H2,1-2H3;2-5H,6H2;31H4;61H3;1H2;1H;;/b65-45?,66-46?,75-69-,76-70+;;;;;11-10-;;;;;;;;;;;;;/i;;;;;;;;;;;;;;;1TD;;;
InChIKey	PTWUODPMDZNKNW-HUBUOSCTSA-N
XLogP	61.77
TPSA	186.87 Å²
H-Bond Donors
H-Bond Acceptors	22
Rotatable Bonds	66
Heavy Atoms	218
Complexity	—

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	3568.72
LogP ≤ 5	61.77
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	22

Computed Properties (RDKit)

Structural Alerts	{'alert_name': 'ene_five_one_A(55)', 'substructure': 'N/A'}, {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

Related Compounds

Frequently Asked Questions

What is the IUPAC name of CID 160503781?

The IUPAC name of CID 160503781 (CID 160503781) is not available.

What is the SMILES notation for CID 160503781?

The canonical SMILES for CID 160503781 is C.C.C.CCCCC(CC)Cc1cc(C=C2C(=O)c3ccccc3C2=O)sc1Br.CCCCC(CC)Cc1cc(C=O)sc1Br.CCCCC(CC)Cc1ccc(-c2c3cc([Sn](C)(C)C)sc3c(-c3ccc(CC(CC)CCCC)s3)c3cc([Sn](C)(C)C)sc23)s1.CCCCC(CC)Cc1ccsc1Br.F.[2H][B][3H].[C-]#[N+]/C(C#N)=C1/CC(=O)c2ccccc21.[C-]#[N+]/C(C#N)=C1\C(=Cc2cc(CC(CC)CCCC)c(-c3cc4c(-c5ccc(CC(CC)CCCC)s5)c5sc(-c6sc(C=C7C(=O)c8ccccc8/C7=C(/C#N)[N+]#[C-])cc6CC(CC)CCCC)cc5c(-c5ccc(CC(CC)CCCC)s5)c4s3)s2)C(=O)c2ccccc21.

What is the InChIKey of CID 160503781?

The InChIKey is PTWUODPMDZNKNW-HUBUOSCTSA-N. The full InChI is InChI=1S/C84H86N4O2S6.C34H40S4.C22H23BrO2S.C13H19BrOS.C12H19BrS.C12H6N2O.3CH4.6CH3.BH2.FH.2Sn/c1-11-19-27-51(15-5)39-55-43-59(45-65-75(69(49-85)87-9)61-31-23-25-33-63(61)79(65)89)93-81(55)73-47-67-77(71-37-35-57(91-71)41-53(17-7)29-21-13-3)84-68(78(83(67)95-73)72-38-36-58(92-72)42-54(18-8)30-22-14-4)48-74(96-84)82-56(40-52(16-6)28-20-12-2)44-60(94-82)46-66-76(70(50-86)88-10)62-32-24-26-34-64(62)80(66)90;1-5-9-11-23(7-3)21-25-13-15-29(37-25)31-27-17-19-36-34(27)32(28-18-20-35-33(28)31)30-16-14-26(38-30)22-24(8-4)12-10-6-2;1-3-5-8-14(4-2)11-15-12-16(26-22(15)23)13-19-20(24)17-9-6-7-10-18(17)21(19)25;1-3-5-6-10(4-2)7-11-8-12(9-15)16-13(11)14;1-3-5-6-10(4-2)9-11-7-8-14-12(11)13;1-14-11(7-13)10-6-12(15)9-5-3-2-4-8(9)10;;;;;;;;;;;;;/h23-26,31-38,43-48,51-54H,11-22,27-30,39-42H2,1-8H3;13-18,23-24H,5-12,21-22H2,1-4H3;6-7,9-10,12-14H,3-5,8,11H2,1-2H3;8-10H,3-7H2,1-2H3;7-8,10H,3-6,9H2,1-2H3;2-5H,6H2;3*1H4;6*1H3;1H2;1H;;/b65-45?,66-46?,75-69-,76-70+;;;;;11-10-;;;;;;;;;;;;;/i;;;;;;;;;;;;;;;1TD;;;.

What are the key properties of CID 160503781?

CID 160503781 has a molecular weight of 3568.72 g/mol, XLogP of 61.77, 66 rotatable bonds, 0 hydrogen bond donors, and 22 hydrogen bond acceptors.

Where does this data come from?

All data for CID 160503781 is sourced from PubChem (CID 160503781), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).