CID 157214656

C222H188B2IKN9P3V — CID 157214656

IUPAC—

SMILESC1=CC2N=C(c3cc(C4=NC5C=CC=CC5N4c4ccccc4)cc(C4=NC5C=CC=CC5N4c4ccccc4)c3)N(c3ccccc3)C2C=C1.CC(C)(C)c1ccc2c(-c3ccc4ccccc4c3)c3ccccc3c(-c3ccc4ccccc4c3)c2c1.CCC(C)n1c2ccccc2c2ccccc21.CCC1(CC)c2ccccc2-c2ccc(-c3ccc4c(c3)C(CC)(CC)c3cc(-c5ccc6c(c5)C(CC)(CC)c5cc(C)ccc5-6)ccc3-4)cc21.[3H]P([B])I.[B]CP.[K+].[PH2-].[V].c1ccc2c(c1)c1ccccc1n2-c1ccc(-c2ccc(-n3c4ccccc4c4ccccc43)cc2)cc1.c1ccc2cc(-c3c4ccccc4c(-c4ccc5ccccc5c4)c4ccccc34)ccc2c1

InChIInChI=1S/C52H52.C45H36N6.C38H30.C36H24N2.C34H22.C16H17N.CH4BP.BHIP.K.H2P.V/c1-8-50(9-2)44-17-15-14-16-38(44)40-24-19-34(29-46(40)50)36-21-26-42-43-27-22-37(32-49(43)52(12-5,13-6)48(42)31-36)35-20-25-41-39-23-18-33(7)28-45(39)51(10-3,11-4)47(41)30-35;1-4-16-34(17-5-1)49-40-25-13-10-22-37(40)46-43(49)31-28-32(44-47-38-23-11-14-26-41(38)50(44)35-18-6-2-7-19-35)30-33(29-31)45-48-39-24-12-15-27-42(39)51(45)36-20-8-3-9-21-36;1-38(2,3)31-20-21-34-35(24-31)37(30-19-17-26-11-5-7-13-28(26)23-30)33-15-9-8-14-32(33)36(34)29-18-16-25-10-4-6-12-27(25)22-29;1-5-13-33-29(9-1)30-10-2-6-14-34(30)37(33)27-21-17-25(18-22-27)26-19-23-28(24-20-26)38-35-15-7-3-11-31(35)32-12-4-8-16-36(32)38;1-3-11-25-21-27(19-17-23(25)9-1)33-29-13-5-7-15-31(29)34(32-16-8-6-14-30(32)33)28-20-18-24-10-2-4-12-26(24)22-28;1-3-12(2)17-15-10-6-4-8-13(15)14-9-5-7-11-16(14)17;2-1-3;1-3-2;;;/h14-32H,8-13H2,1-7H3;1-30,37-42H;4-24H,1-3H3;1-24H;1-22H;4-12H,3H2,1-2H3;1,3H2;3H;;1H2;/q;;;;;;;;+1;-1;/i;;;;;;;3T;;;

InChIKeyVUSHAJFWXIZUGN-NEZIZQHGSA-N

MW3315.51 g/mol

LogP55.96

Rot. Bonds23

About CID 157214656

CID 157214656 (PubChem CID 157214656) has the molecular formula C222H188B2IKN9P3V and a molecular weight of 3315.51 g/mol.

Molecular Properties

Compound Name	CID 157214656
PubChem CID	157214656
Molecular Formula	C222H188B2IKN9P3V
Molecular Weight	3315.51 g/mol
Exact Mass	3313.26
IUPAC Name	—
SMILES	C1=CC2N=C(c3cc(C4=NC5C=CC=CC5N4c4ccccc4)cc(C4=NC5C=CC=CC5N4c4ccccc4)c3)N(c3ccccc3)C2C=C1.CC(C)(C)c1ccc2c(-c3ccc4ccccc4c3)c3ccccc3c(-c3ccc4ccccc4c3)c2c1.CCC(C)n1c2ccccc2c2ccccc21.CCC1(CC)c2ccccc2-c2ccc(-c3ccc4c(c3)C(CC)(CC)c3cc(-c5ccc6c(c5)C(CC)(CC)c5cc(C)ccc5-6)ccc3-4)cc21.[3H]P([B])I.[B]CP.[K+].[PH2-].[V].c1ccc2c(c1)c1ccccc1n2-c1ccc(-c2ccc(-n3c4ccccc4c4ccccc43)cc2)cc1.c1ccc2cc(-c3c4ccccc4c(-c4ccc5ccccc5c4)c4ccccc34)ccc2c1
InChI	InChI=1S/C52H52.C45H36N6.C38H30.C36H24N2.C34H22.C16H17N.CH4BP.BHIP.K.H2P.V/c1-8-50(9-2)44-17-15-14-16-38(44)40-24-19-34(29-46(40)50)36-21-26-42-43-27-22-37(32-49(43)52(12-5,13-6)48(42)31-36)35-20-25-41-39-23-18-33(7)28-45(39)51(10-3,11-4)47(41)30-35;1-4-16-34(17-5-1)49-40-25-13-10-22-37(40)46-43(49)31-28-32(44-47-38-23-11-14-26-41(38)50(44)35-18-6-2-7-19-35)30-33(29-31)45-48-39-24-12-15-27-42(39)51(45)36-20-8-3-9-21-36;1-38(2,3)31-20-21-34-35(24-31)37(30-19-17-26-11-5-7-13-28(26)23-30)33-15-9-8-14-32(33)36(34)29-18-16-25-10-4-6-12-27(25)22-29;1-5-13-33-29(9-1)30-10-2-6-14-34(30)37(33)27-21-17-25(18-22-27)26-19-23-28(24-20-26)38-35-15-7-3-11-31(35)32-12-4-8-16-36(32)38;1-3-11-25-21-27(19-17-23(25)9-1)33-29-13-5-7-15-31(29)34(32-16-8-6-14-30(32)33)28-20-18-24-10-2-4-12-26(24)22-28;1-3-12(2)17-15-10-6-4-8-13(15)14-9-5-7-11-16(14)17;2-1-3;1-3-2;;;/h14-32H,8-13H2,1-7H3;1-30,37-42H;4-24H,1-3H3;1-24H;1-22H;4-12H,3H2,1-2H3;1,3H2;3H;;1H2;/q;;;;;;;;+1;-1;/i;;;;;;;3T;;;
InChIKey	VUSHAJFWXIZUGN-NEZIZQHGSA-N
XLogP	55.96
TPSA	61.59 Å²
H-Bond Donors
H-Bond Acceptors	9
Rotatable Bonds	23
Heavy Atoms	239
Complexity	—

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	3315.51
LogP ≤ 5	55.96
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

Structural Alerts	{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

Related Compounds

Frequently Asked Questions

What is the IUPAC name of CID 157214656?

The IUPAC name of CID 157214656 (CID 157214656) is not available.

What is the SMILES notation for CID 157214656?

The canonical SMILES for CID 157214656 is C1=CC2N=C(c3cc(C4=NC5C=CC=CC5N4c4ccccc4)cc(C4=NC5C=CC=CC5N4c4ccccc4)c3)N(c3ccccc3)C2C=C1.CC(C)(C)c1ccc2c(-c3ccc4ccccc4c3)c3ccccc3c(-c3ccc4ccccc4c3)c2c1.CCC(C)n1c2ccccc2c2ccccc21.CCC1(CC)c2ccccc2-c2ccc(-c3ccc4c(c3)C(CC)(CC)c3cc(-c5ccc6c(c5)C(CC)(CC)c5cc(C)ccc5-6)ccc3-4)cc21.[3H]P([B])I.[B]CP.[K+].[PH2-].[V].c1ccc2c(c1)c1ccccc1n2-c1ccc(-c2ccc(-n3c4ccccc4c4ccccc43)cc2)cc1.c1ccc2cc(-c3c4ccccc4c(-c4ccc5ccccc5c4)c4ccccc34)ccc2c1.

What is the InChIKey of CID 157214656?

The InChIKey is VUSHAJFWXIZUGN-NEZIZQHGSA-N. The full InChI is InChI=1S/C52H52.C45H36N6.C38H30.C36H24N2.C34H22.C16H17N.CH4BP.BHIP.K.H2P.V/c1-8-50(9-2)44-17-15-14-16-38(44)40-24-19-34(29-46(40)50)36-21-26-42-43-27-22-37(32-49(43)52(12-5,13-6)48(42)31-36)35-20-25-41-39-23-18-33(7)28-45(39)51(10-3,11-4)47(41)30-35;1-4-16-34(17-5-1)49-40-25-13-10-22-37(40)46-43(49)31-28-32(44-47-38-23-11-14-26-41(38)50(44)35-18-6-2-7-19-35)30-33(29-31)45-48-39-24-12-15-27-42(39)51(45)36-20-8-3-9-21-36;1-38(2,3)31-20-21-34-35(24-31)37(30-19-17-26-11-5-7-13-28(26)23-30)33-15-9-8-14-32(33)36(34)29-18-16-25-10-4-6-12-27(25)22-29;1-5-13-33-29(9-1)30-10-2-6-14-34(30)37(33)27-21-17-25(18-22-27)26-19-23-28(24-20-26)38-35-15-7-3-11-31(35)32-12-4-8-16-36(32)38;1-3-11-25-21-27(19-17-23(25)9-1)33-29-13-5-7-15-31(29)34(32-16-8-6-14-30(32)33)28-20-18-24-10-2-4-12-26(24)22-28;1-3-12(2)17-15-10-6-4-8-13(15)14-9-5-7-11-16(14)17;2-1-3;1-3-2;;;/h14-32H,8-13H2,1-7H3;1-30,37-42H;4-24H,1-3H3;1-24H;1-22H;4-12H,3H2,1-2H3;1,3H2;3H;;1H2;/q;;;;;;;;+1;-1;/i;;;;;;;3T;;;.

What are the key properties of CID 157214656?

CID 157214656 has a molecular weight of 3315.51 g/mol, XLogP of 55.96, 23 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for CID 157214656 is sourced from PubChem (CID 157214656), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).