2,4',13,15'-tetraethyl-3,5',12,14'-tetramethyl-17-methylidenespiro[21,22-dihydroporphyrin-18,21'-25,26,27,28-tetrazahexacyclo[16.6.1.13,6.18,11.113,16.019,24]octacosa-1,3,5,7,9,11,13(26),14,16,18(25),19(24)-undecaene]

C56H56N8 — CID 100970008

About 2,4',13,15'-tetraethyl-3,5',12,14'-tetramethyl-17-methylidenespiro[21,22-dihydroporphyrin-18,21'-25,26,27,28-tetrazahexacyclo[16.6.1.13,6.18,11.113,16.019,24]octacosa-1,3,5,7,9,11,13(26),14,16,18(25),19(24)-undecaene]

2,4',13,15'-tetraethyl-3,5',12,14'-tetramethyl-17-methylidenespiro[21,22-dihydroporphyrin-18,21'-25,26,27,28-tetrazahexacyclo[16.6.1.13,6.18,11.113,16.019,24]octacosa-1,3,5,7,9,11,13(26),14,16,18(25),19(24)-undecaene] (PubChem CID 100970008) has the molecular formula C56H56N8 and a molecular weight of 841.12 g/mol. Its IUPAC name is 2,4',13,15'-tetraethyl-3,5',12,14'-tetramethyl-17-methylidenespiro[21,22-dihydroporphyrin-18,21'-25,26,27,28-tetrazahexacyclo[16.6.1.13,6.18,11.113,16.019,24]octacosa-1,3,5,7,9,11,13(26),14,16,18(25),19(24)-undecaene].

Molecular Properties

• Compound Name: 2,4',13,15'-tetraethyl-3,5',12,14'-tetramethyl-17-methylidenespiro[21,22-dihydroporphyrin-18,21'-25,26,27,28-tetrazahexacyclo[16.6.1.13,6.18,11.113,16.019,24]octacosa-1,3,5,7,9,11,13(26),14,16,18(25),19(24)-undecaene]
• PubChem CID: 100970008
• Molecular Formula: C56H56N8
• Molecular Weight: 841.12 g/mol
• Exact Mass: 840.46
• IUPAC Name: 2,4',13,15'-tetraethyl-3,5',12,14'-tetramethyl-17-methylidenespiro[21,22-dihydroporphyrin-18,21'-25,26,27,28-tetrazahexacyclo[16.6.1.13,6.18,11.113,16.019,24]octacosa-1,3,5,7,9,11,13(26),14,16,18(25),19(24)-undecaene]
• SMILES: C=C1c2cc3nc(cc4ccc(cc5[nH]c(cc(n2)C12CCC1=C(C2)c2cc6nc(cc7ccc(cc8[nH]c(cc1n2)c(CC)c8C)[nH]7)C(C)=C6CC)c(CC)c5C)[nH]4)C(C)=C3CC
• InChI: InChI=1S/C56H56N8/c1-10-38-29(5)44-20-34-16-17-37(58-34)23-47-32(8)41(13-4)54(62-47)27-55-56(33(9)48(64-55)24-49(38)59-44)19-18-42-43(28-56)53-26-51-40(12-3)31(7)46(61-51)22-36-15-14-35(57-36)21-45-30(6)39(11-2)50(60-45)25-52(42)63-53/h14-17,20-27,57-58,60,62H,9-13,18-19,28H2,1-8H3/b34-20-,35-21+,36-22+,37-23-,44-20-,45-21-,46-22+,47-23+,48-24?,49-24?,50-25+,51-26-,52-25-,53-26-,54-27+,55-27-
• InChIKey: NNEHYHAVPVWJMX-OLFPNWJKSA-N
• XLogP: 14.11
• TPSA: 114.72 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 4
• Rotatable Bonds: 4
• Heavy Atoms: 64
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	841.12
LogP ≤ 5	14.11
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 2,4',13,15'-tetraethyl-3,5',12,14'-tetramethyl-17-methylidenespiro[21,22-dihydroporphyrin-18,21'-25,26,27,28-tetrazahexacyclo[16.6.1.13,6.18,11.113,16.019,24]octacosa-1,3,5,7,9,11,13(26),14,16,18(25),19(24)-undecaene]?

The IUPAC name of 2,4',13,15'-tetraethyl-3,5',12,14'-tetramethyl-17-methylidenespiro[21,22-dihydroporphyrin-18,21'-25,26,27,28-tetrazahexacyclo[16.6.1.13,6.18,11.113,16.019,24]octacosa-1,3,5,7,9,11,13(26),14,16,18(25),19(24)-undecaene] (CID 100970008) is 2,4',13,15'-tetraethyl-3,5',12,14'-tetramethyl-17-methylidenespiro[21,22-dihydroporphyrin-18,21'-25,26,27,28-tetrazahexacyclo[16.6.1.13,6.18,11.113,16.019,24]octacosa-1,3,5,7,9,11,13(26),14,16,18(25),19(24)-undecaene].

What is the SMILES notation for 2,4',13,15'-tetraethyl-3,5',12,14'-tetramethyl-17-methylidenespiro[21,22-dihydroporphyrin-18,21'-25,26,27,28-tetrazahexacyclo[16.6.1.13,6.18,11.113,16.019,24]octacosa-1,3,5,7,9,11,13(26),14,16,18(25),19(24)-undecaene]?

The canonical SMILES for 2,4',13,15'-tetraethyl-3,5',12,14'-tetramethyl-17-methylidenespiro[21,22-dihydroporphyrin-18,21'-25,26,27,28-tetrazahexacyclo[16.6.1.13,6.18,11.113,16.019,24]octacosa-1,3,5,7,9,11,13(26),14,16,18(25),19(24)-undecaene] is C=C1c2cc3nc(cc4ccc(cc5[nH]c(cc(n2)C12CCC1=C(C2)c2cc6nc(cc7ccc(cc8[nH]c(cc1n2)c(CC)c8C)[nH]7)C(C)=C6CC)c(CC)c5C)[nH]4)C(C)=C3CC.

What is the InChIKey of 2,4',13,15'-tetraethyl-3,5',12,14'-tetramethyl-17-methylidenespiro[21,22-dihydroporphyrin-18,21'-25,26,27,28-tetrazahexacyclo[16.6.1.13,6.18,11.113,16.019,24]octacosa-1,3,5,7,9,11,13(26),14,16,18(25),19(24)-undecaene]?

The InChIKey is NNEHYHAVPVWJMX-OLFPNWJKSA-N. The full InChI is InChI=1S/C56H56N8/c1-10-38-29(5)44-20-34-16-17-37(58-34)23-47-32(8)41(13-4)54(62-47)27-55-56(33(9)48(64-55)24-49(38)59-44)19-18-42-43(28-56)53-26-51-40(12-3)31(7)46(61-51)22-36-15-14-35(57-36)21-45-30(6)39(11-2)50(60-45)25-52(42)63-53/h14-17,20-27,57-58,60,62H,9-13,18-19,28H2,1-8H3/b34-20-,35-21+,36-22+,37-23-,44-20-,45-21-,46-22+,47-23+,48-24?,49-24?,50-25+,51-26-,52-25-,53-26-,54-27+,55-27-.

What are the key properties of 2,4',13,15'-tetraethyl-3,5',12,14'-tetramethyl-17-methylidenespiro[21,22-dihydroporphyrin-18,21'-25,26,27,28-tetrazahexacyclo[16.6.1.13,6.18,11.113,16.019,24]octacosa-1,3,5,7,9,11,13(26),14,16,18(25),19(24)-undecaene]?

2,4',13,15'-tetraethyl-3,5',12,14'-tetramethyl-17-methylidenespiro[21,22-dihydroporphyrin-18,21'-25,26,27,28-tetrazahexacyclo[16.6.1.13,6.18,11.113,16.019,24]octacosa-1,3,5,7,9,11,13(26),14,16,18(25),19(24)-undecaene] has a molecular weight of 841.12 g/mol, XLogP of 14.11, 4 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2,4',13,15'-tetraethyl-3,5',12,14'-tetramethyl-17-methylidenespiro[21,22-dihydroporphyrin-18,21'-25,26,27,28-tetrazahexacyclo[16.6.1.13,6.18,11.113,16.019,24]octacosa-1,3,5,7,9,11,13(26),14,16,18(25),19(24)-undecaene] is sourced from PubChem (CID 100970008), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).