18-[4-[15-[4-(6,9,12,15,21,24,27,30-octaoxa-44,47-diazaheptacyclo[33.8.4.22,5.231,34.116,20.038,46.041,45]dopentaconta-1(44),2(52),3,5(51),16(50),17,19,31(49),32,34(48),35(47),36,38(46),39,41(45),42-hexadecaen-18-yl)phenyl]-21,23-dihydroporphyrin-5-yl]phenyl]-6,9,12,15,21,24,27,30-octaoxa-44,47-diazaheptacyclo[33.8.4.22,5.231,34.116,20.038,46.041,45]dopentaconta-1(44),2(52),3,5(51),16(50),17,19,31(49),32,34(48),35(47),36,38(46),39,41(45),42-hexadecaene

C116H102N8O16 — CID 132941823

About 18-[4-[15-[4-(6,9,12,15,21,24,27,30-octaoxa-44,47-diazaheptacyclo[33.8.4.22,5.231,34.116,20.038,46.041,45]dopentaconta-1(44),2(52),3,5(51),16(50),17,19,31(49),32,34(48),35(47),36,38(46),39,41(45),42-hexadecaen-18-yl)phenyl]-21,23-dihydroporphyrin-5-yl]phenyl]-6,9,12,15,21,24,27,30-octaoxa-44,47-diazaheptacyclo[33.8.4.22,5.231,34.116,20.038,46.041,45]dopentaconta-1(44),2(52),3,5(51),16(50),17,19,31(49),32,34(48),35(47),36,38(46),39,41(45),42-hexadecaene

18-[4-[15-[4-(6,9,12,15,21,24,27,30-octaoxa-44,47-diazaheptacyclo[33.8.4.22,5.231,34.116,20.038,46.041,45]dopentaconta-1(44),2(52),3,5(51),16(50),17,19,31(49),32,34(48),35(47),36,38(46),39,41(45),42-hexadecaen-18-yl)phenyl]-21,23-dihydroporphyrin-5-yl]phenyl]-6,9,12,15,21,24,27,30-octaoxa-44,47-diazaheptacyclo[33.8.4.22,5.231,34.116,20.038,46.041,45]dopentaconta-1(44),2(52),3,5(51),16(50),17,19,31(49),32,34(48),35(47),36,38(46),39,41(45),42-hexadecaene (PubChem CID 132941823) has the molecular formula C116H102N8O16 and a molecular weight of 1864.13 g/mol. Its IUPAC name is 18-[4-[15-[4-(6,9,12,15,21,24,27,30-octaoxa-44,47-diazaheptacyclo[33.8.4.22,5.231,34.116,20.038,46.041,45]dopentaconta-1(44),2(52),3,5(51),16(50),17,19,31(49),32,34(48),35(47),36,38(46),39,41(45),42-hexadecaen-18-yl)phenyl]-21,23-dihydroporphyrin-5-yl]phenyl]-6,9,12,15,21,24,27,30-octaoxa-44,47-diazaheptacyclo[33.8.4.22,5.231,34.116,20.038,46.041,45]dopentaconta-1(44),2(52),3,5(51),16(50),17,19,31(49),32,34(48),35(47),36,38(46),39,41(45),42-hexadecaene.

Molecular Properties

• Compound Name: 18-[4-[15-[4-(6,9,12,15,21,24,27,30-octaoxa-44,47-diazaheptacyclo[33.8.4.22,5.231,34.116,20.038,46.041,45]dopentaconta-1(44),2(52),3,5(51),16(50),17,19,31(49),32,34(48),35(47),36,38(46),39,41(45),42-hexadecaen-18-yl)phenyl]-21,23-dihydroporphyrin-5-yl]phenyl]-6,9,12,15,21,24,27,30-octaoxa-44,47-diazaheptacyclo[33.8.4.22,5.231,34.116,20.038,46.041,45]dopentaconta-1(44),2(52),3,5(51),16(50),17,19,31(49),32,34(48),35(47),36,38(46),39,41(45),42-hexadecaene
• PubChem CID: 132941823
• Molecular Formula: C116H102N8O16
• Molecular Weight: 1864.13 g/mol
• Exact Mass: 1862.74
• IUPAC Name: 18-[4-[15-[4-(6,9,12,15,21,24,27,30-octaoxa-44,47-diazaheptacyclo[33.8.4.22,5.231,34.116,20.038,46.041,45]dopentaconta-1(44),2(52),3,5(51),16(50),17,19,31(49),32,34(48),35(47),36,38(46),39,41(45),42-hexadecaen-18-yl)phenyl]-21,23-dihydroporphyrin-5-yl]phenyl]-6,9,12,15,21,24,27,30-octaoxa-44,47-diazaheptacyclo[33.8.4.22,5.231,34.116,20.038,46.041,45]dopentaconta-1(44),2(52),3,5(51),16(50),17,19,31(49),32,34(48),35(47),36,38(46),39,41(45),42-hexadecaene
• SMILES: C1=Cc2nc1cc1ccc([nH]1)c(-c1ccc(-c3cc4cc(c3)OCCOCCOCCOc3ccc(cc3)-c3ccc5ccc6ccc(nc6c5n3)-c3ccc(cc3)OCCOCCOCCO4)cc1)c1nc(cc3ccc([nH]3)c2-c2ccc(-c3cc4cc(c3)OCCOCCOCCOc3ccc(cc3)-c3ccc5ccc6ccc(nc6c5n3)-c3ccc(cc3)OCCOCCOCCO4)cc2)C=C1
• InChI: InChI=1S/C116H102N8O16/c1-5-83(6-2-77(1)89-69-99-75-100(70-89)138-66-58-130-50-46-126-54-62-134-96-31-15-80(16-32-96)104-38-22-86-10-9-85-21-37-103(121-113(85)114(86)122-104)79-13-29-95(30-14-79)133-61-53-125-45-49-129-57-65-137-99)111-107-41-25-91(117-107)73-93-27-43-109(119-93)112(110-44-28-94(120-110)74-92-26-42-108(111)118-92)84-7-3-78(4-8-84)90-71-101-76-102(72-90)140-68-60-132-52-48-128-56-64-136-98-35-19-82(20-36-98)106-40-24-88-12-11-87-23-39-105(123-115(87)116(88)124-106)81-17-33-97(34-18-81)135-63-55-127-47-51-131-59-67-139-101/h1-44,69-76,117,120H,45-68H2/b91-73-,92-74-,93-73-,94-74-,111-107-,111-108-,112-109-,112-110-
• InChIKey: YQQWVXGLSVXTSK-OIXARBJOSA-N
• XLogP: 22.78
• TPSA: 256.60 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 22
• Rotatable Bonds: 4
• Heavy Atoms: 140
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1864.13
LogP ≤ 5	22.78
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	22

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 18-[4-[15-[4-(6,9,12,15,21,24,27,30-octaoxa-44,47-diazaheptacyclo[33.8.4.22,5.231,34.116,20.038,46.041,45]dopentaconta-1(44),2(52),3,5(51),16(50),17,19,31(49),32,34(48),35(47),36,38(46),39,41(45),42-hexadecaen-18-yl)phenyl]-21,23-dihydroporphyrin-5-yl]phenyl]-6,9,12,15,21,24,27,30-octaoxa-44,47-diazaheptacyclo[33.8.4.22,5.231,34.116,20.038,46.041,45]dopentaconta-1(44),2(52),3,5(51),16(50),17,19,31(49),32,34(48),35(47),36,38(46),39,41(45),42-hexadecaene?

The IUPAC name of 18-[4-[15-[4-(6,9,12,15,21,24,27,30-octaoxa-44,47-diazaheptacyclo[33.8.4.22,5.231,34.116,20.038,46.041,45]dopentaconta-1(44),2(52),3,5(51),16(50),17,19,31(49),32,34(48),35(47),36,38(46),39,41(45),42-hexadecaen-18-yl)phenyl]-21,23-dihydroporphyrin-5-yl]phenyl]-6,9,12,15,21,24,27,30-octaoxa-44,47-diazaheptacyclo[33.8.4.22,5.231,34.116,20.038,46.041,45]dopentaconta-1(44),2(52),3,5(51),16(50),17,19,31(49),32,34(48),35(47),36,38(46),39,41(45),42-hexadecaene (CID 132941823) is 18-[4-[15-[4-(6,9,12,15,21,24,27,30-octaoxa-44,47-diazaheptacyclo[33.8.4.22,5.231,34.116,20.038,46.041,45]dopentaconta-1(44),2(52),3,5(51),16(50),17,19,31(49),32,34(48),35(47),36,38(46),39,41(45),42-hexadecaen-18-yl)phenyl]-21,23-dihydroporphyrin-5-yl]phenyl]-6,9,12,15,21,24,27,30-octaoxa-44,47-diazaheptacyclo[33.8.4.22,5.231,34.116,20.038,46.041,45]dopentaconta-1(44),2(52),3,5(51),16(50),17,19,31(49),32,34(48),35(47),36,38(46),39,41(45),42-hexadecaene.

What is the SMILES notation for 18-[4-[15-[4-(6,9,12,15,21,24,27,30-octaoxa-44,47-diazaheptacyclo[33.8.4.22,5.231,34.116,20.038,46.041,45]dopentaconta-1(44),2(52),3,5(51),16(50),17,19,31(49),32,34(48),35(47),36,38(46),39,41(45),42-hexadecaen-18-yl)phenyl]-21,23-dihydroporphyrin-5-yl]phenyl]-6,9,12,15,21,24,27,30-octaoxa-44,47-diazaheptacyclo[33.8.4.22,5.231,34.116,20.038,46.041,45]dopentaconta-1(44),2(52),3,5(51),16(50),17,19,31(49),32,34(48),35(47),36,38(46),39,41(45),42-hexadecaene?

The canonical SMILES for 18-[4-[15-[4-(6,9,12,15,21,24,27,30-octaoxa-44,47-diazaheptacyclo[33.8.4.22,5.231,34.116,20.038,46.041,45]dopentaconta-1(44),2(52),3,5(51),16(50),17,19,31(49),32,34(48),35(47),36,38(46),39,41(45),42-hexadecaen-18-yl)phenyl]-21,23-dihydroporphyrin-5-yl]phenyl]-6,9,12,15,21,24,27,30-octaoxa-44,47-diazaheptacyclo[33.8.4.22,5.231,34.116,20.038,46.041,45]dopentaconta-1(44),2(52),3,5(51),16(50),17,19,31(49),32,34(48),35(47),36,38(46),39,41(45),42-hexadecaene is C1=Cc2nc1cc1ccc([nH]1)c(-c1ccc(-c3cc4cc(c3)OCCOCCOCCOc3ccc(cc3)-c3ccc5ccc6ccc(nc6c5n3)-c3ccc(cc3)OCCOCCOCCO4)cc1)c1nc(cc3ccc([nH]3)c2-c2ccc(-c3cc4cc(c3)OCCOCCOCCOc3ccc(cc3)-c3ccc5ccc6ccc(nc6c5n3)-c3ccc(cc3)OCCOCCOCCO4)cc2)C=C1.

What is the InChIKey of 18-[4-[15-[4-(6,9,12,15,21,24,27,30-octaoxa-44,47-diazaheptacyclo[33.8.4.22,5.231,34.116,20.038,46.041,45]dopentaconta-1(44),2(52),3,5(51),16(50),17,19,31(49),32,34(48),35(47),36,38(46),39,41(45),42-hexadecaen-18-yl)phenyl]-21,23-dihydroporphyrin-5-yl]phenyl]-6,9,12,15,21,24,27,30-octaoxa-44,47-diazaheptacyclo[33.8.4.22,5.231,34.116,20.038,46.041,45]dopentaconta-1(44),2(52),3,5(51),16(50),17,19,31(49),32,34(48),35(47),36,38(46),39,41(45),42-hexadecaene?

The InChIKey is YQQWVXGLSVXTSK-OIXARBJOSA-N. The full InChI is InChI=1S/C116H102N8O16/c1-5-83(6-2-77(1)89-69-99-75-100(70-89)138-66-58-130-50-46-126-54-62-134-96-31-15-80(16-32-96)104-38-22-86-10-9-85-21-37-103(121-113(85)114(86)122-104)79-13-29-95(30-14-79)133-61-53-125-45-49-129-57-65-137-99)111-107-41-25-91(117-107)73-93-27-43-109(119-93)112(110-44-28-94(120-110)74-92-26-42-108(111)118-92)84-7-3-78(4-8-84)90-71-101-76-102(72-90)140-68-60-132-52-48-128-56-64-136-98-35-19-82(20-36-98)106-40-24-88-12-11-87-23-39-105(123-115(87)116(88)124-106)81-17-33-97(34-18-81)135-63-55-127-47-51-131-59-67-139-101/h1-44,69-76,117,120H,45-68H2/b91-73-,92-74-,93-73-,94-74-,111-107-,111-108-,112-109-,112-110-.

What are the key properties of 18-[4-[15-[4-(6,9,12,15,21,24,27,30-octaoxa-44,47-diazaheptacyclo[33.8.4.22,5.231,34.116,20.038,46.041,45]dopentaconta-1(44),2(52),3,5(51),16(50),17,19,31(49),32,34(48),35(47),36,38(46),39,41(45),42-hexadecaen-18-yl)phenyl]-21,23-dihydroporphyrin-5-yl]phenyl]-6,9,12,15,21,24,27,30-octaoxa-44,47-diazaheptacyclo[33.8.4.22,5.231,34.116,20.038,46.041,45]dopentaconta-1(44),2(52),3,5(51),16(50),17,19,31(49),32,34(48),35(47),36,38(46),39,41(45),42-hexadecaene?

18-[4-[15-[4-(6,9,12,15,21,24,27,30-octaoxa-44,47-diazaheptacyclo[33.8.4.22,5.231,34.116,20.038,46.041,45]dopentaconta-1(44),2(52),3,5(51),16(50),17,19,31(49),32,34(48),35(47),36,38(46),39,41(45),42-hexadecaen-18-yl)phenyl]-21,23-dihydroporphyrin-5-yl]phenyl]-6,9,12,15,21,24,27,30-octaoxa-44,47-diazaheptacyclo[33.8.4.22,5.231,34.116,20.038,46.041,45]dopentaconta-1(44),2(52),3,5(51),16(50),17,19,31(49),32,34(48),35(47),36,38(46),39,41(45),42-hexadecaene has a molecular weight of 1864.13 g/mol, XLogP of 22.78, 4 rotatable bonds, 2 hydrogen bond donors, and 22 hydrogen bond acceptors.

Where does this data come from?

All data for 18-[4-[15-[4-(6,9,12,15,21,24,27,30-octaoxa-44,47-diazaheptacyclo[33.8.4.22,5.231,34.116,20.038,46.041,45]dopentaconta-1(44),2(52),3,5(51),16(50),17,19,31(49),32,34(48),35(47),36,38(46),39,41(45),42-hexadecaen-18-yl)phenyl]-21,23-dihydroporphyrin-5-yl]phenyl]-6,9,12,15,21,24,27,30-octaoxa-44,47-diazaheptacyclo[33.8.4.22,5.231,34.116,20.038,46.041,45]dopentaconta-1(44),2(52),3,5(51),16(50),17,19,31(49),32,34(48),35(47),36,38(46),39,41(45),42-hexadecaene is sourced from PubChem (CID 132941823), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).