CID 158399888

C277H330N12U6+12 — CID 158399888

IUPAC—
SMILESCC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.[H]/[C-]=C1\C2c3ccccc3Cc3cc4c5c(c32)C23c6c(ccc7c6C6c8c(cccc8Cc8ccc([n+]2c86)[C-]=[N+]13)C7)C5c1ccccc1C4.[H]/[C-]=C1\C2c3ccccc3Cc3ccc4c(c32)C23c5c(ccc6c5C5c7c(cccc7Cc7ccc([n+]2c75)[C-]=[N+]13)C6)C4.[H]/[C-]=C1\C2c3ccccc3Cc3ccc4c(c32)C23c5c(cccc5Cc5cccc([n+]52)[C-]=[N+]13)C4.[H]/[C-]=C1\Cc2ccc3c4c2C25c6c(ccc7c6C6c8c(cccc8Cc8ccc([n+]2c86)[C-]=[N+]15)C7)C4c1ccccc1C3.[H]/[C-]=C1\Cc2cccc3c2C24c5c(ccc6c5C5c7c(cccc7Cc7ccc([n+]2c75)[C-]=[N+]14)C6)C3.[H]/[C-]=C1\Cc2cccc3c2C24c5c(cccc5Cc5cccc([n+]52)[C-]=[N+]14)C3.[U+2].[U+2].[U+2].[U+2].[U+2].[U+2]
InChIInChI=1S/C46H28N2.2C39H24N2.C32H20N2.C31H20N2.C24H16N2.33C2H6.6U/c1-23-36-33-11-4-2-7-24(33)17-30-21-31-18-25-8-3-5-12-34(25)41-35-16-14-28-19-26-9-6-10-27-20-29-13-15-32-22-47(23)46(44(39(30)36)40(31)41)43(35)38(28)42(37(26)27)45(29)48(32)46;1-20-31-30-8-3-2-5-21(30)15-24-9-11-26-18-27-12-10-25-16-22-6-4-7-23-17-28-13-14-29-19-40(20)39(36(26)33(24)31)37(27)34(25)35(32(22)23)38(28)41(29)39;1-20-15-26-10-9-24-16-21-5-2-3-8-29(21)34-30-14-12-25-17-22-6-4-7-23-18-27-11-13-28-19-40(20)39(36(26)32(24)34)37(30)33(25)35(31(22)23)38(27)41(28)39;1-17-12-21-6-3-7-22-15-23-9-8-20-13-18-4-2-5-19-14-24-10-11-25-16-33(17)32(29(21)22)30(23)27(20)28(26(18)19)31(24)34(25)32;1-18-27-26-11-3-2-6-19(26)14-20-12-13-23-15-21-7-4-8-22-16-24-9-5-10-25-17-32(18)31(29(21)22,33(24)25)30(23)28(20)27;1-15-11-16-5-2-6-17-12-18-7-3-8-19-13-20-9-4-10-21-14-25(15)24(22(16)17,23(18)19)26(20)21;33*1-2;;;;;;/h1-16,21,36,41-42H,17-20H2;1-14,31,35H,15-18H2;1-14,34-35H,15-18H2;1-11,28H,12-15H2;1-13,27H,14-16H2;1-10H,11-13H2;33*1-2H3;;;;;;/q;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;6*+2
InChIKeyBWULETLSIQVNTI-UHFFFAOYSA-N
MW5255.95 g/mol
LogP63.29
Rot. Bonds

About CID 158399888

CID 158399888 (PubChem CID 158399888) has the molecular formula C277H330N12U6+12 and a molecular weight of 5255.95 g/mol.

Molecular Properties

Compound NameCID 158399888
PubChem CID158399888
Molecular FormulaC277H330N12U6+12
Molecular Weight5255.95 g/mol
Exact Mass5252.92
IUPAC Name—
SMILESCC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.[H]/[C-]=C1\C2c3ccccc3Cc3cc4c5c(c32)C23c6c(ccc7c6C6c8c(cccc8Cc8ccc([n+]2c86)[C-]=[N+]13)C7)C5c1ccccc1C4.[H]/[C-]=C1\C2c3ccccc3Cc3ccc4c(c32)C23c5c(ccc6c5C5c7c(cccc7Cc7ccc([n+]2c75)[C-]=[N+]13)C6)C4.[H]/[C-]=C1\C2c3ccccc3Cc3ccc4c(c32)C23c5c(cccc5Cc5cccc([n+]52)[C-]=[N+]13)C4.[H]/[C-]=C1\Cc2ccc3c4c2C25c6c(ccc7c6C6c8c(cccc8Cc8ccc([n+]2c86)[C-]=[N+]15)C7)C4c1ccccc1C3.[H]/[C-]=C1\Cc2cccc3c2C24c5c(ccc6c5C5c7c(cccc7Cc7ccc([n+]2c75)[C-]=[N+]14)C6)C3.[H]/[C-]=C1\Cc2cccc3c2C24c5c(cccc5Cc5cccc([n+]52)[C-]=[N+]14)C3.[U+2].[U+2].[U+2].[U+2].[U+2].[U+2]
InChIInChI=1S/C46H28N2.2C39H24N2.C32H20N2.C31H20N2.C24H16N2.33C2H6.6U/c1-23-36-33-11-4-2-7-24(33)17-30-21-31-18-25-8-3-5-12-34(25)41-35-16-14-28-19-26-9-6-10-27-20-29-13-15-32-22-47(23)46(44(39(30)36)40(31)41)43(35)38(28)42(37(26)27)45(29)48(32)46;1-20-31-30-8-3-2-5-21(30)15-24-9-11-26-18-27-12-10-25-16-22-6-4-7-23-17-28-13-14-29-19-40(20)39(36(26)33(24)31)37(27)34(25)35(32(22)23)38(28)41(29)39;1-20-15-26-10-9-24-16-21-5-2-3-8-29(21)34-30-14-12-25-17-22-6-4-7-23-18-27-11-13-28-19-40(20)39(36(26)32(24)34)37(30)33(25)35(31(22)23)38(27)41(28)39;1-17-12-21-6-3-7-22-15-23-9-8-20-13-18-4-2-5-19-14-24-10-11-25-16-33(17)32(29(21)22)30(23)27(20)28(26(18)19)31(24)34(25)32;1-18-27-26-11-3-2-6-19(26)14-20-12-13-23-15-21-7-4-8-22-16-24-9-5-10-25-17-32(18)31(29(21)22,33(24)25)30(23)28(20)27;1-15-11-16-5-2-6-17-12-18-7-3-8-19-13-20-9-4-10-21-14-25(15)24(22(16)17,23(18)19)26(20)21;33*1-2;;;;;;/h1-16,21,36,41-42H,17-20H2;1-14,31,35H,15-18H2;1-14,34-35H,15-18H2;1-11,28H,12-15H2;1-13,27H,14-16H2;1-10H,11-13H2;33*1-2H3;;;;;;/q;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;6*+2
InChIKeyBWULETLSIQVNTI-UHFFFAOYSA-N
XLogP63.29
TPSA41.34 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds
Heavy Atoms295
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5005255.95
LogP ≤ 563.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

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Frequently Asked Questions

What is the IUPAC name of CID 158399888?
The IUPAC name of CID 158399888 (CID 158399888) is not available.
What is the SMILES notation for CID 158399888?
The canonical SMILES for CID 158399888 is CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.[H]/[C-]=C1\C2c3ccccc3Cc3cc4c5c(c32)C23c6c(ccc7c6C6c8c(cccc8Cc8ccc([n+]2c86)[C-]=[N+]13)C7)C5c1ccccc1C4.[H]/[C-]=C1\C2c3ccccc3Cc3ccc4c(c32)C23c5c(ccc6c5C5c7c(cccc7Cc7ccc([n+]2c75)[C-]=[N+]13)C6)C4.[H]/[C-]=C1\C2c3ccccc3Cc3ccc4c(c32)C23c5c(cccc5Cc5cccc([n+]52)[C-]=[N+]13)C4.[H]/[C-]=C1\Cc2ccc3c4c2C25c6c(ccc7c6C6c8c(cccc8Cc8ccc([n+]2c86)[C-]=[N+]15)C7)C4c1ccccc1C3.[H]/[C-]=C1\Cc2cccc3c2C24c5c(ccc6c5C5c7c(cccc7Cc7ccc([n+]2c75)[C-]=[N+]14)C6)C3.[H]/[C-]=C1\Cc2cccc3c2C24c5c(cccc5Cc5cccc([n+]52)[C-]=[N+]14)C3.[U+2].[U+2].[U+2].[U+2].[U+2].[U+2].
What is the InChIKey of CID 158399888?
The InChIKey is BWULETLSIQVNTI-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H28N2.2C39H24N2.C32H20N2.C31H20N2.C24H16N2.33C2H6.6U/c1-23-36-33-11-4-2-7-24(33)17-30-21-31-18-25-8-3-5-12-34(25)41-35-16-14-28-19-26-9-6-10-27-20-29-13-15-32-22-47(23)46(44(39(30)36)40(31)41)43(35)38(28)42(37(26)27)45(29)48(32)46;1-20-31-30-8-3-2-5-21(30)15-24-9-11-26-18-27-12-10-25-16-22-6-4-7-23-17-28-13-14-29-19-40(20)39(36(26)33(24)31)37(27)34(25)35(32(22)23)38(28)41(29)39;1-20-15-26-10-9-24-16-21-5-2-3-8-29(21)34-30-14-12-25-17-22-6-4-7-23-18-27-11-13-28-19-40(20)39(36(26)32(24)34)37(30)33(25)35(31(22)23)38(27)41(28)39;1-17-12-21-6-3-7-22-15-23-9-8-20-13-18-4-2-5-19-14-24-10-11-25-16-33(17)32(29(21)22)30(23)27(20)28(26(18)19)31(24)34(25)32;1-18-27-26-11-3-2-6-19(26)14-20-12-13-23-15-21-7-4-8-22-16-24-9-5-10-25-17-32(18)31(29(21)22,33(24)25)30(23)28(20)27;1-15-11-16-5-2-6-17-12-18-7-3-8-19-13-20-9-4-10-21-14-25(15)24(22(16)17,23(18)19)26(20)21;33*1-2;;;;;;/h1-16,21,36,41-42H,17-20H2;1-14,31,35H,15-18H2;1-14,34-35H,15-18H2;1-11,28H,12-15H2;1-13,27H,14-16H2;1-10H,11-13H2;33*1-2H3;;;;;;/q;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;6*+2.
What are the key properties of CID 158399888?
CID 158399888 has a molecular weight of 5255.95 g/mol, XLogP of 63.29, 0 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for CID 158399888 is sourced from PubChem (CID 158399888), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).