CID 162244949

C137H159B2N37Na2O15 — CID 162244949

IUPAC—

SMILESC[B-]N.C[B-]N.Cc1ccc2ccc(NC(=O)CCN(CCCCC=O)CCC(=O)Nc3ccc4ccc(C)nc4n3)nc2n1.Cc1ccc2ccc(NC(=O)CCN(CCCCCN(CCC(=O)Nc3ccc4ccc(C)nc4n3)CCC(=O)Nc3ccc4ccc(C)nc4n3)CCC(=O)NCc3ccc4ccc(=O)[nH]c4n3)nc2n1.Cc1ccc2ccc(NC(=O)CCNCCC(=O)NCc3ccc4ccc(=O)[nH]c4n3)nc2n1.Cc1ccc2ccc(NC(=O)CCNCCC(=O)Nc3ccc4ccc(C)nc4n3)nc2n1.O=CCCCC=O.[Na+].[Na+]

InChIInChI=1S/C53H58N14O5.C29H33N7O3.C24H25N7O3.C24H25N7O2.C5H8O2.2CH5BN.2Na/c1-34-7-10-37-14-19-42(62-50(37)55-34)59-47(70)24-30-66(29-23-45(68)54-33-41-18-13-40-17-22-46(69)65-53(40)58-41)27-5-4-6-28-67(31-25-48(71)60-43-20-15-38-11-8-35(2)56-51(38)63-43)32-26-49(72)61-44-21-16-39-12-9-36(3)57-52(39)64-44;1-20-6-8-22-10-12-24(34-28(22)30-20)32-26(38)14-17-36(16-4-3-5-19-37)18-15-27(39)33-25-13-11-23-9-7-21(2)31-29(23)35-25;1-15-2-3-16-5-8-19(30-23(16)27-15)29-22(34)11-13-25-12-10-20(32)26-14-18-7-4-17-6-9-21(33)31-24(17)28-18;1-15-3-5-17-7-9-19(30-23(17)26-15)28-21(32)11-13-25-14-12-22(33)29-20-10-8-18-6-4-16(2)27-24(18)31-20;6-4-2-1-3-5-7;2*1-2-3;;/h7-22H,4-6,23-33H2,1-3H3,(H,54,68)(H,58,65,69)(H,55,59,62,70)(H,56,60,63,71)(H,57,61,64,72);6-13,19H,3-5,14-18H2,1-2H3,(H,30,32,34,38)(H,31,33,35,39);2-9,25H,10-14H2,1H3,(H,26,32)(H,28,31,33)(H,27,29,30,34);3-10,25H,11-14H2,1-2H3,(H,26,28,30,32)(H,27,29,31,33);4-5H,1-3H2;2*3H2,1H3;;/q;;;;;2*-1;2*+1

InChIKeySTZNHDNAYSUZDO-UHFFFAOYSA-N

MW2631.63 g/mol

LogP9.49

Rot. Bonds57

About CID 162244949

CID 162244949 (PubChem CID 162244949) has the molecular formula C137H159B2N37Na2O15 and a molecular weight of 2631.63 g/mol.

Molecular Properties

Compound Name	CID 162244949
PubChem CID	162244949
Molecular Formula	C137H159B2N37Na2O15
Molecular Weight	2631.63 g/mol
Exact Mass	2630.28
IUPAC Name	—
SMILES	C[B-]N.C[B-]N.Cc1ccc2ccc(NC(=O)CCN(CCCCC=O)CCC(=O)Nc3ccc4ccc(C)nc4n3)nc2n1.Cc1ccc2ccc(NC(=O)CCN(CCCCCN(CCC(=O)Nc3ccc4ccc(C)nc4n3)CCC(=O)Nc3ccc4ccc(C)nc4n3)CCC(=O)NCc3ccc4ccc(=O)[nH]c4n3)nc2n1.Cc1ccc2ccc(NC(=O)CCNCCC(=O)NCc3ccc4ccc(=O)[nH]c4n3)nc2n1.Cc1ccc2ccc(NC(=O)CCNCCC(=O)Nc3ccc4ccc(C)nc4n3)nc2n1.O=CCCCC=O.[Na+].[Na+]
InChI	InChI=1S/C53H58N14O5.C29H33N7O3.C24H25N7O3.C24H25N7O2.C5H8O2.2CH5BN.2Na/c1-34-7-10-37-14-19-42(62-50(37)55-34)59-47(70)24-30-66(29-23-45(68)54-33-41-18-13-40-17-22-46(69)65-53(40)58-41)27-5-4-6-28-67(31-25-48(71)60-43-20-15-38-11-8-35(2)56-51(38)63-43)32-26-49(72)61-44-21-16-39-12-9-36(3)57-52(39)64-44;1-20-6-8-22-10-12-24(34-28(22)30-20)32-26(38)14-17-36(16-4-3-5-19-37)18-15-27(39)33-25-13-11-23-9-7-21(2)31-29(23)35-25;1-15-2-3-16-5-8-19(30-23(16)27-15)29-22(34)11-13-25-12-10-20(32)26-14-18-7-4-17-6-9-21(33)31-24(17)28-18;1-15-3-5-17-7-9-19(30-23(17)26-15)28-21(32)11-13-25-14-12-22(33)29-20-10-8-18-6-4-16(2)27-24(18)31-20;6-4-2-1-3-5-7;21-2-3;;/h7-22H,4-6,23-33H2,1-3H3,(H,54,68)(H,58,65,69)(H,55,59,62,70)(H,56,60,63,71)(H,57,61,64,72);6-13,19H,3-5,14-18H2,1-2H3,(H,30,32,34,38)(H,31,33,35,39);2-9,25H,10-14H2,1H3,(H,26,32)(H,28,31,33)(H,27,29,30,34);3-10,25H,11-14H2,1-2H3,(H,26,28,30,32)(H,27,29,31,33);4-5H,1-3H2;23H2,1H3;;/q;;;;;2-1;2+1
InChIKey	STZNHDNAYSUZDO-UHFFFAOYSA-N
XLogP	9.49
TPSA	725.77 Å²
H-Bond Donors	16
H-Bond Acceptors	40
Rotatable Bonds	57
Heavy Atoms	193
Complexity	—

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2631.63
LogP ≤ 5	9.49
H-Bond Donors ≤ 5	16
H-Bond Acceptors ≤ 10	40

Computed Properties (RDKit)

Structural Alerts	{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

Related Compounds

Frequently Asked Questions

What is the IUPAC name of CID 162244949?

The IUPAC name of CID 162244949 (CID 162244949) is not available.

What is the SMILES notation for CID 162244949?

The canonical SMILES for CID 162244949 is C[B-]N.C[B-]N.Cc1ccc2ccc(NC(=O)CCN(CCCCC=O)CCC(=O)Nc3ccc4ccc(C)nc4n3)nc2n1.Cc1ccc2ccc(NC(=O)CCN(CCCCCN(CCC(=O)Nc3ccc4ccc(C)nc4n3)CCC(=O)Nc3ccc4ccc(C)nc4n3)CCC(=O)NCc3ccc4ccc(=O)[nH]c4n3)nc2n1.Cc1ccc2ccc(NC(=O)CCNCCC(=O)NCc3ccc4ccc(=O)[nH]c4n3)nc2n1.Cc1ccc2ccc(NC(=O)CCNCCC(=O)Nc3ccc4ccc(C)nc4n3)nc2n1.O=CCCCC=O.[Na+].[Na+].

What is the InChIKey of CID 162244949?

The InChIKey is STZNHDNAYSUZDO-UHFFFAOYSA-N. The full InChI is InChI=1S/C53H58N14O5.C29H33N7O3.C24H25N7O3.C24H25N7O2.C5H8O2.2CH5BN.2Na/c1-34-7-10-37-14-19-42(62-50(37)55-34)59-47(70)24-30-66(29-23-45(68)54-33-41-18-13-40-17-22-46(69)65-53(40)58-41)27-5-4-6-28-67(31-25-48(71)60-43-20-15-38-11-8-35(2)56-51(38)63-43)32-26-49(72)61-44-21-16-39-12-9-36(3)57-52(39)64-44;1-20-6-8-22-10-12-24(34-28(22)30-20)32-26(38)14-17-36(16-4-3-5-19-37)18-15-27(39)33-25-13-11-23-9-7-21(2)31-29(23)35-25;1-15-2-3-16-5-8-19(30-23(16)27-15)29-22(34)11-13-25-12-10-20(32)26-14-18-7-4-17-6-9-21(33)31-24(17)28-18;1-15-3-5-17-7-9-19(30-23(17)26-15)28-21(32)11-13-25-14-12-22(33)29-20-10-8-18-6-4-16(2)27-24(18)31-20;6-4-2-1-3-5-7;2*1-2-3;;/h7-22H,4-6,23-33H2,1-3H3,(H,54,68)(H,58,65,69)(H,55,59,62,70)(H,56,60,63,71)(H,57,61,64,72);6-13,19H,3-5,14-18H2,1-2H3,(H,30,32,34,38)(H,31,33,35,39);2-9,25H,10-14H2,1H3,(H,26,32)(H,28,31,33)(H,27,29,30,34);3-10,25H,11-14H2,1-2H3,(H,26,28,30,32)(H,27,29,31,33);4-5H,1-3H2;2*3H2,1H3;;/q;;;;;2*-1;2*+1.

What are the key properties of CID 162244949?

CID 162244949 has a molecular weight of 2631.63 g/mol, XLogP of 9.49, 57 rotatable bonds, 16 hydrogen bond donors, and 40 hydrogen bond acceptors.

Where does this data come from?

All data for CID 162244949 is sourced from PubChem (CID 162244949), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).